EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	NVPOUMXZERMIJK-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1
InChI	InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)

InChI Key

NVPOUMXZERMIJK-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1

InChI

InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)

Property Name	Value
Molecular Formula	C15H21N1O3
Molecular Weight	263.15
AlogP	2.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.35
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21N1O3

Molecular Weight

263.15

AlogP

2.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.35

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	98737-29-2
NORMAN SUSDAT
PubChem	4571240
ChemSpider	3764189.0

Resources

Reference

CAS NUMBER

98737-29-2

NORMAN SUSDAT

PubChem

4571240

ChemSpider

3764189.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TERT-BUTYL (1S)-N-[1-((2S)-2-OXIRANYL)-2-PHENYLETHYL]CARBAMATE

Structure

Physicochemical Descriptors

Cross References