(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide

C23H28N2O4 — CID 93150584

IUPAC(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)24-22(26)20-14-25(23(27)16-8-6-5-7-9-16)13-19(20)18-12-17(28-3)10-11-21(18)29-4/h5-12,15,19-20H,13-14H2,1-4H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyNVJYOCUIRUCRFK-UXHICEINSA-N
MW396.49 g/mol
LogP3.08
Rot. Bonds6

About (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide

(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 93150584) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID93150584
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)24-22(26)20-14-25(23(27)16-8-6-5-7-9-16)13-19(20)18-12-17(28-3)10-11-21(18)29-4/h5-12,15,19-20H,13-14H2,1-4H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyNVJYOCUIRUCRFK-UXHICEINSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150566
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42826667
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680772
(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149849
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide (CID 93150584) is (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide is COc1ccc(OC)c([C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C(=O)NC(C)C)c1.
What is the InChIKey of (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is NVJYOCUIRUCRFK-UXHICEINSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)24-22(26)20-14-25(23(27)16-8-6-5-7-9-16)13-19(20)18-12-17(28-3)10-11-21(18)29-4/h5-12,15,19-20H,13-14H2,1-4H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93150584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).