(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C23H28N2O3 — CID 93148646

IUPAC(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)13-24-22(26)21-15-25(23(27)18-7-5-4-6-8-18)14-20(21)17-9-11-19(28-3)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyLLDMRYCANIZDBU-LEWJYISDSA-N
MW380.49 g/mol
LogP3.32
Rot. Bonds6

About (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93148646) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93148646
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-16(2)13-24-22(26)21-15-25(23(27)18-7-5-4-6-8-18)14-20(21)17-9-11-19(28-3)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyLLDMRYCANIZDBU-LEWJYISDSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825879
(3S,4S)-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148640
1-(cyclopropanecarbonyl)-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680202
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303
N-(cyclopropylmethyl)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680496

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93148646) is (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC(C)C)cc1.
What is the InChIKey of (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is LLDMRYCANIZDBU-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)13-24-22(26)21-15-25(23(27)18-7-5-4-6-8-18)14-20(21)17-9-11-19(28-3)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93148646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).