4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride

C14H18ClN3O — CID 19703184

IUPAC4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17N3O.ClH/c15-10-12-5-3-11(4-6-12)9-13(16)14(18)17-7-1-2-8-17;/h3-6,13H,1-2,7-9,16H2;1H
InChIKeyBAFQQVYRQRPDEE-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.47
Rot. Bonds3

About 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride

4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride (PubChem CID 19703184) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
PubChem CID19703184
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17N3O.ClH/c15-10-12-5-3-11(4-6-12)9-13(16)14(18)17-7-1-2-8-17;/h3-6,13H,1-2,7-9,16H2;1H
InChIKeyBAFQQVYRQRPDEE-UHFFFAOYSA-N
XLogP1.47
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904143
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
2-amino-3-(4-imidazolidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 23002640
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
4-[2-(3-amino-2-oxopyrrolidin-1-yl)-3-oxo-3-piperidin-1-ylpropyl]benzonitrile
CID 18989342

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride?
The IUPAC name of 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride (CID 19703184) is 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(CC(N)C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride?
The InChIKey is BAFQQVYRQRPDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.ClH/c15-10-12-5-3-11(4-6-12)9-13(16)14(18)17-7-1-2-8-17;/h3-6,13H,1-2,7-9,16H2;1H.
What are the key properties of 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride?
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride has a molecular weight of 279.77 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride is sourced from PubChem (CID 19703184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).