(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid

C24H23N3O3 — CID 166790427

IUPAC(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H23N3O3/c1-26(20-11-5-9-18(13-20)19-10-6-12-25-14-19)23(28)22-16-27(24(29)30)15-21(22)17-7-3-2-4-8-17/h2-14,21-22H,15-16H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySTLVXOLARYMCDM-YADHBBJMSA-N
MW401.47 g/mol
LogP4.11
Rot. Bonds4

About (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid

(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 166790427) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID166790427
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H23N3O3/c1-26(20-11-5-9-18(13-20)19-10-6-12-25-14-19)23(28)22-16-27(24(29)30)15-21(22)17-7-3-2-4-8-17/h2-14,21-22H,15-16H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySTLVXOLARYMCDM-YADHBBJMSA-N
XLogP4.11
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839330
3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790511
(3S,4R)-3-phenyl-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)oxy]pyrrolidine-1-carboxylic acid
CID 166790367
(3S,4R)-1-benzyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839438
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790324
3-hydroxy-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 22126635
N-(5-bromo-3-pyridinyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
CID 142612280
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
3-(4-fluorophenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790625
(2-methyl-4-pyridin-3-ylphenyl) N-methyl-N-phenylcarbamate
CID 174441849

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid (CID 166790427) is (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid is CN(C(=O)[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is STLVXOLARYMCDM-YADHBBJMSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-26(20-11-5-9-18(13-20)19-10-6-12-25-14-19)23(28)22-16-27(24(29)30)15-21(22)17-7-3-2-4-8-17/h2-14,21-22H,15-16H2,1H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166790427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).