4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

C13H14N2O2 — CID 79028617

IUPAC4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C13H14N2O2/c14-8-10-3-5-11(6-4-10)13(17)15-7-1-2-12(15)9-16/h3-6,12,16H,1-2,7,9H2/t12-/m0/s1
InChIKeyCPHFYJHPEFBYSO-LBPRGKRZSA-N
MW230.27 g/mol
LogP1.16
Rot. Bonds2

About 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 79028617) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID79028617
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C13H14N2O2/c14-8-10-3-5-11(6-4-10)13(17)15-7-1-2-12(15)9-16/h3-6,12,16H,1-2,7,9H2/t12-/m0/s1
InChIKeyCPHFYJHPEFBYSO-LBPRGKRZSA-N
XLogP1.16
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 98517425
4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 55214873
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile (CID 79028617) is 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is CPHFYJHPEFBYSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-8-10-3-5-11(6-4-10)13(17)15-7-1-2-12(15)9-16/h3-6,12,16H,1-2,7,9H2/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 79028617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).