EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00357541

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00357541


InChI Key	APCBTRDHCDOPNY-ZETCQYMHSA-N
Smiles	CC(C)(C)OC(=O)N1CCC(C1)O
InChI	InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1

InChI Key

APCBTRDHCDOPNY-ZETCQYMHSA-N

Smiles

CC(C)(C)OC(=O)N1CCC(C1)O

InChI

InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1

Property Name	Value
Molecular Formula	C9H17N1O3
Molecular Weight	187.12
AlogP	0.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.77
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H17N1O3

Molecular Weight

187.12

AlogP

0.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.77

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	101469-92-5
NORMAN SUSDAT
PubChem	854055
ChemSpider	314329.0

Resources

Reference

CAS NUMBER

101469-92-5

NORMAN SUSDAT

PubChem

854055

ChemSpider

314329.0

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 (3S)-3-HYDROXYPYRROLIDINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References