(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

C23H26N2O3 — CID 110305940

IUPAC(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-9-11-19(12-10-17)21(26)13-14-22(27)25-15-5-8-20(25)23(28)24-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyPCTAJCINSXGNMQ-FQEVSTJZSA-N
MW378.47 g/mol
LogP3.27
Rot. Bonds7

About (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (PubChem CID 110305940) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
PubChem CID110305940
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-9-11-19(12-10-17)21(26)13-14-22(27)25-15-5-8-20(25)23(28)24-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyPCTAJCINSXGNMQ-FQEVSTJZSA-N
XLogP3.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
CID 118738129

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (CID 110305940) is (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PCTAJCINSXGNMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-9-11-19(12-10-17)21(26)13-14-22(27)25-15-5-8-20(25)23(28)24-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110305940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).