EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60373540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60373540


InChI Key	RKUQLKRPWWYRIG-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CC(C#N)C(=O)C1
InChI	InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3

InChI Key

RKUQLKRPWWYRIG-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)N1CC(C#N)C(=O)C1

InChI

InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3

Property Name	Value
Molecular Formula	C10H14N2O3
Molecular Weight	210.1
AlogP	0.95
Hydrogen Bond Acceptor	4.0
Polar Surface Area	70.4
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H14N2O3

Molecular Weight

210.1

AlogP

0.95

Hydrogen Bond Acceptor

4.0

Polar Surface Area

70.4

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	175463-32-8
NORMAN SUSDAT
PubChem	2756790
ChemSpider	2037550.0

Resources

Reference

CAS NUMBER

175463-32-8

NORMAN SUSDAT

PubChem

2756790

ChemSpider

2037550.0

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 3-CYANO-4-OXOPYRROLIDINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References