(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

C27H28N2O3 — CID 93151797

IUPAC(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-19-12-14-21(15-13-19)27(31)29-17-23(22-10-6-7-11-25(22)32-2)24(18-29)26(30)28-16-20-8-4-3-5-9-20/h3-15,23-24H,16-18H2,1-2H3,(H,28,30)/t23-,24+/m0/s1
InChIKeyJNYFELIATXWQEV-BJKOFHAPSA-N
MW428.53 g/mol
LogP4.18
Rot. Bonds6

About (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93151797) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93151797
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-19-12-14-21(15-13-19)27(31)29-17-23(22-10-6-7-11-25(22)32-2)24(18-29)26(30)28-16-20-8-4-3-5-9-20/h3-15,23-24H,16-18H2,1-2H3,(H,28,30)/t23-,24+/m0/s1
InChIKeyJNYFELIATXWQEV-BJKOFHAPSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 93152793
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152841
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93151797) is (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is JNYFELIATXWQEV-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-19-12-14-21(15-13-19)27(31)29-17-23(22-10-6-7-11-25(22)32-2)24(18-29)26(30)28-16-20-8-4-3-5-9-20/h3-15,23-24H,16-18H2,1-2H3,(H,28,30)/t23-,24+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).