(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

C20H21NO4 — CID 133114030

IUPAC(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c(C)c1
InChIInChI=1S/C20H21NO4/c1-13-10-15(25-2)8-9-16(13)19(22)21-11-17(18(12-21)20(23)24)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyCEZGXEYXIHGZMZ-MSOLQXFVSA-N
MW339.39 g/mol
LogP2.94
Rot. Bonds4

About (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133114030) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133114030
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c(C)c1
InChIInChI=1S/C20H21NO4/c1-13-10-15(25-2)8-9-16(13)19(22)21-11-17(18(12-21)20(23)24)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyCEZGXEYXIHGZMZ-MSOLQXFVSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150878
(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668567
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 133114030) is (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c(C)c1.
What is the InChIKey of (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is CEZGXEYXIHGZMZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-10-15(25-2)8-9-16(13)19(22)21-11-17(18(12-21)20(23)24)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).