5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide

C15H15N3O3 — CID 166487898

IUPAC5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CC=O
InChIInChI=1S/C15H15N3O3/c16-9-13-8-11(10-18(13)14(20)6-7-19)15(21)17-12-4-2-1-3-5-12/h1-5,7,11,13H,6,8,10H2,(H,17,21)
InChIKeyPZJUEPVLBWTJGP-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.95
Rot. Bonds4

About 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide

5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide (PubChem CID 166487898) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
PubChem CID166487898
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CC=O
InChIInChI=1S/C15H15N3O3/c16-9-13-8-11(10-18(13)14(20)6-7-19)15(21)17-12-4-2-1-3-5-12/h1-5,7,11,13H,6,8,10H2,(H,17,21)
InChIKeyPZJUEPVLBWTJGP-UHFFFAOYSA-N
XLogP0.95
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide
CID 168892815
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide;ethane
CID 168892814
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372882
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide
CID 167075264
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide (CID 166487898) is 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide is N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CC=O.
What is the InChIKey of 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is PZJUEPVLBWTJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-9-13-8-11(10-18(13)14(20)6-7-19)15(21)17-12-4-2-1-3-5-12/h1-5,7,11,13H,6,8,10H2,(H,17,21).
What are the key properties of 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 285.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166487898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).