3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid

C11H13NO3 — CID 171259780

IUPAC3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c([C@H]2CCN2)c1
InChIInChI=1S/C11H13NO3/c1-6-4-7(9-2-3-12-9)10(13)8(5-6)11(14)15/h4-5,9,12-13H,2-3H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyYYONOZWTFVQLEZ-SECBINFHSA-N
MW207.23 g/mol
LogP1.43
Rot. Bonds2

About 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid

3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid (PubChem CID 171259780) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid
PubChem CID171259780
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c([C@H]2CCN2)c1
InChIInChI=1S/C11H13NO3/c1-6-4-7(9-2-3-12-9)10(13)8(5-6)11(14)15/h4-5,9,12-13H,2-3H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyYYONOZWTFVQLEZ-SECBINFHSA-N
XLogP1.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid (CID 171259780) is 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)c([C@H]2CCN2)c1.
What is the InChIKey of 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid?
The InChIKey is YYONOZWTFVQLEZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-6-4-7(9-2-3-12-9)10(13)8(5-6)11(14)15/h4-5,9,12-13H,2-3H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid?
3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-azetidin-2-yl]-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 171259780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).