2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid

C19H19NO4 — CID 56890268

IUPAC2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccccc3C(=O)O)C2)cc1O
InChIInChI=1S/C19H19NO4/c1-12-6-7-13(10-17(12)21)18(22)20-9-8-14(11-20)15-4-2-3-5-16(15)19(23)24/h2-7,10,14,21H,8-9,11H2,1H3,(H,23,24)
InChIKeyDDYJAZKYISUTKN-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.03
Rot. Bonds3

About 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid

2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 56890268) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID56890268
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccccc3C(=O)O)C2)cc1O
InChIInChI=1S/C19H19NO4/c1-12-6-7-13(10-17(12)21)18(22)20-9-8-14(11-20)15-4-2-3-5-16(15)19(23)24/h2-7,10,14,21H,8-9,11H2,1H3,(H,23,24)
InChIKeyDDYJAZKYISUTKN-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 144620713
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95716910
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 97127858

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid (CID 56890268) is 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid is Cc1ccc(C(=O)N2CCC(c3ccccc3C(=O)O)C2)cc1O.
What is the InChIKey of 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is DDYJAZKYISUTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-6-7-13(10-17(12)21)18(22)20-9-8-14(11-20)15-4-2-3-5-16(15)19(23)24/h2-7,10,14,21H,8-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid?
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56890268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).