EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	IFAMSTPTNRJBRG-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1C2CCC(C2)C1C(O)=O
InChI	InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)

InChI Key

IFAMSTPTNRJBRG-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)N1C2CCC(C2)C1C(O)=O

InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)

Property Name	Value
Molecular Formula	C12H19N1O4
Molecular Weight	241.13
AlogP	1.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.84
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H19N1O4

Molecular Weight

241.13

AlogP

1.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.84

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	291775-59-2
NORMAN SUSDAT
PubChem	15056388
ChemSpider	14589119.0

Resources

Reference

CAS NUMBER

291775-59-2

NORMAN SUSDAT

PubChem

15056388

ChemSpider

14589119.0

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

(1R,3S,4S)-2-(TERT-BUTOXYCARBONYL)-2-AZABICYCLO[2.2.1]HEPTANE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References