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

C24H30N2O3 — CID 93151778

IUPAC(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccccc2C)C[C@@H]1C(=O)NCC(C)C
InChIInChI=1S/C24H30N2O3/c1-16(2)13-25-23(27)21-15-26(24(28)18-10-6-5-9-17(18)3)14-20(21)19-11-7-8-12-22(19)29-4/h5-12,16,20-21H,13-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyWYSIHSPYMKZDEV-RTWAWAEBSA-N
MW394.52 g/mol
LogP3.63
Rot. Bonds6

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

(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93151778) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93151778
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccccc2C)C[C@@H]1C(=O)NCC(C)C
InChIInChI=1S/C24H30N2O3/c1-16(2)13-25-23(27)21-15-26(24(28)18-10-6-5-9-17(18)3)14-20(21)19-11-7-8-12-22(19)29-4/h5-12,16,20-21H,13-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyWYSIHSPYMKZDEV-RTWAWAEBSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
4-(2-methoxyphenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 42681001
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493
(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152687
(3S,4S)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152688
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93151778) is (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@H]1CN(C(=O)c2ccccc2C)C[C@@H]1C(=O)NCC(C)C.
What is the InChIKey of (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is WYSIHSPYMKZDEV-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16(2)13-25-23(27)21-15-26(24(28)18-10-6-5-9-17(18)3)14-20(21)19-11-7-8-12-22(19)29-4/h5-12,16,20-21H,13-15H2,1-4H3,(H,25,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).