(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 122120648

IUPAC(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-12-23(13-18(14)21(25)26)19(15-6-4-3-5-7-15)20(24)22-16-8-10-17(27-2)11-9-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,18-,19?/m1/s1
InChIKeySILHXCKVPUBGBL-QSFPRURJSA-N
MW368.43 g/mol
LogP3.03
Rot. Bonds6

About (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120648) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120648
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-12-23(13-18(14)21(25)26)19(15-6-4-3-5-7-15)20(24)22-16-8-10-17(27-2)11-9-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,18-,19?/m1/s1
InChIKeySILHXCKVPUBGBL-QSFPRURJSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
2-(3,5-dimethylpiperidin-1-yl)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130031
(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 30126358
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 6598333
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 2419129
N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 46561400
(2R)-N-(4-methoxyphenyl)-2-phenyl-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide
CID 95287350
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415
N-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716410
1-[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41183176
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 56576000
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716413

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120648) is (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(NC(=O)C(c2ccccc2)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SILHXCKVPUBGBL-QSFPRURJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-12-23(13-18(14)21(25)26)19(15-6-4-3-5-7-15)20(24)22-16-8-10-17(27-2)11-9-16/h3-11,14,18-19H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,18-,19?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).