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

C19H19NO4 — CID 133114865

IUPAC(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)cc1O
InChIInChI=1S/C19H19NO4/c1-12-7-8-14(9-17(12)21)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyAUNBIVCPBAUXME-CVEARBPZSA-N
MW325.36 g/mol
LogP2.64
Rot. Bonds3

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

(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133114865) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133114865
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)cc1O
InChIInChI=1S/C19H19NO4/c1-12-7-8-14(9-17(12)21)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyAUNBIVCPBAUXME-CVEARBPZSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70724055
(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133121572
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 133114865) is (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)cc1O.
What is the InChIKey of (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is AUNBIVCPBAUXME-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-7-8-14(9-17(12)21)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).