(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

C23H28N2O3 — CID 93152687

IUPAC(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1ccccc1C
InChIInChI=1S/C23H28N2O3/c1-16-8-4-6-10-18(16)20-14-25(15-21(20)22(26)24-12-13-28-3)23(27)19-11-7-5-9-17(19)2/h4-11,20-21H,12-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyUAOSHNYUOCJKPB-LEWJYISDSA-N
MW380.49 g/mol
LogP2.92
Rot. Bonds6

About (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 93152687) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID93152687
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1ccccc1C
InChIInChI=1S/C23H28N2O3/c1-16-8-4-6-10-18(16)20-14-25(15-21(20)22(26)24-12-13-28-3)23(27)19-11-7-5-9-17(19)2/h4-11,20-21H,12-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyUAOSHNYUOCJKPB-LEWJYISDSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152688
(3S,4R)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150856
(3R,4S)-1-(2-chlorobenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152032
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151778
1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42681490
(3R,4R)-1-(benzenesulfonyl)-N-(2-methoxyethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152991
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103
(3S,4S)-1-(4-methylbenzoyl)-4-(2-methylphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93152035
N-benzyl-1-(2-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42681083

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide (CID 93152687) is (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1c1ccccc1C.
What is the InChIKey of (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is UAOSHNYUOCJKPB-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-8-4-6-10-18(16)20-14-25(15-21(20)22(26)24-12-13-28-3)23(27)19-11-7-5-9-17(19)2/h4-11,20-21H,12-15H2,1-3H3,(H,24,26)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).