EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30937552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30937552


InChI Key	OULMZZGGALAOLR-AWEZNQCLSA-N
Smiles	O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC(C)(C)C
InChI	InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3

InChI Key

OULMZZGGALAOLR-AWEZNQCLSA-N

Smiles

O=C(OCC=1C=CC=CC1)N2CCCC2C(=O)OC(C)(C)C

InChI

InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3

Property Name	Value
Molecular Formula	C17H23NO4
Molecular Weight	305.16
AlogP	3.13
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	55.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H23NO4

Molecular Weight

305.16

AlogP

3.13

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

55.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	16881-39-3
NORMAN SUSDAT
PubChem	7019799

Resources

Reference

CAS NUMBER

16881-39-3

NORMAN SUSDAT

PubChem

7019799

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

1-BENZYL 2-(TERT-BUTYL) (S)-PYRROLIDINE-1,2-DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References