(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide

C24H28N2O4 — CID 93152374

IUPAC(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C24H28N2O4/c1-29-21-10-6-9-18(22(21)30-2)19-14-26(24(28)17-7-4-3-5-8-17)15-20(19)23(27)25-13-16-11-12-16/h3-10,16,19-20H,11-15H2,1-2H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyQUVLEBGNVZSNNT-WOJBJXKFSA-N
MW408.50 g/mol
LogP3.09
Rot. Bonds7

About (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93152374) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93152374
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC2CC2)c1OC
InChIInChI=1S/C24H28N2O4/c1-29-21-10-6-9-18(22(21)30-2)19-14-26(24(28)17-7-4-3-5-8-17)15-20(19)23(27)25-13-16-11-12-16/h3-10,16,19-20H,11-15H2,1-2H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyQUVLEBGNVZSNNT-WOJBJXKFSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 93152392
N-(cyclopropylmethyl)-1-(4-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42828357
(3S,4S)-N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151900
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681040
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
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
1-benzoyl-N-(cyclopropylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 42680162
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152235

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93152374) is (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NCC2CC2)c1OC.
What is the InChIKey of (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is QUVLEBGNVZSNNT-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-29-21-10-6-9-18(22(21)30-2)19-14-26(24(28)17-7-4-3-5-8-17)15-20(19)23(27)25-13-16-11-12-16/h3-10,16,19-20H,11-15H2,1-2H3,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).