(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile

C13H15N3O — CID 71567750

IUPAC(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNc1ccccc1
InChIInChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(17)10-15-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/t12-/m0/s1
InChIKeySFPKJJYMZBHZPN-LBPRGKRZSA-N
MW229.28 g/mol
LogP1.61
Rot. Bonds3

About (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile (PubChem CID 71567750) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
PubChem CID71567750
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNc1ccccc1
InChIInChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(17)10-15-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/t12-/m0/s1
InChIKeySFPKJJYMZBHZPN-LBPRGKRZSA-N
XLogP1.61
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
CID 11717646
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
(2S)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile
CID 150739989
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
1-(2-anilinoacetyl)piperidine-2-carboxamide
CID 54940061
(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid
CID 22958472

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile (CID 71567750) is (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNc1ccccc1.
What is the InChIKey of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is SFPKJJYMZBHZPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O/c14-9-12-7-4-8-16(12)13(17)10-15-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-8,10H2/t12-/m0/s1.
What are the key properties of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile?
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 71567750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).