2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid

C13H15NO4 — CID 107214325

IUPAC2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N2CC(O)C2)c1C(=O)O
InChIInChI=1S/C13H15NO4/c1-7-3-4-8(2)11(13(17)18)10(7)12(16)14-5-9(15)6-14/h3-4,9,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyHZJBIEYJJHSWPO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds2

About 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid

2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid (PubChem CID 107214325) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
PubChem CID107214325
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N2CC(O)C2)c1C(=O)O
InChIInChI=1S/C13H15NO4/c1-7-3-4-8(2)11(13(17)18)10(7)12(16)14-5-9(15)6-14/h3-4,9,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyHZJBIEYJJHSWPO-UHFFFAOYSA-N
XLogP0.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103429160
2-(3-aminopiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428976
2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428744
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192
1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 118764362
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(3-hydroxyazetidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103957501
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666922
5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 130859516
(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid (CID 107214325) is 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)N2CC(O)C2)c1C(=O)O.
What is the InChIKey of 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The InChIKey is HZJBIEYJJHSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-3-4-8(2)11(13(17)18)10(7)12(16)14-5-9(15)6-14/h3-4,9,15H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid?
2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 107214325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).