4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile

C14H16N2O2 — CID 98517425

IUPAC4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C14H16N2O2/c15-9-12-5-3-11(4-6-12)8-14(18)16-7-1-2-13(16)10-17/h3-6,13,17H,1-2,7-8,10H2/t13-/m1/s1
InChIKeyVXAVLOUXROVXBB-CYBMUJFWSA-N
MW244.29 g/mol
LogP1.08
Rot. Bonds3

About 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 98517425) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID98517425
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C14H16N2O2/c15-9-12-5-3-11(4-6-12)8-14(18)16-7-1-2-13(16)10-17/h3-6,13,17H,1-2,7-8,10H2/t13-/m1/s1
InChIKeyVXAVLOUXROVXBB-CYBMUJFWSA-N
XLogP1.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 55214873
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile
CID 166288201
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 61409516
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile (CID 98517425) is 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCC[C@@H]2CO)cc1.
What is the InChIKey of 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is VXAVLOUXROVXBB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-9-12-5-3-11(4-6-12)8-14(18)16-7-1-2-13(16)10-17/h3-6,13,17H,1-2,7-8,10H2/t13-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 98517425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).