5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid

C11H13NO2 — CID 131057016

IUPAC5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid
SMILESCc1ccc([C@@H]2CCN2)cc1C(=O)O
InChIInChI=1S/C11H13NO2/c1-7-2-3-8(10-4-5-12-10)6-9(7)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyWORDLXSLYHHQEC-JTQLQIEISA-N
MW191.23 g/mol
LogP1.73
Rot. Bonds2

About 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid

5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid (PubChem CID 131057016) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid
PubChem CID131057016
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid
SMILESCc1ccc([C@@H]2CCN2)cc1C(=O)O
InChIInChI=1S/C11H13NO2/c1-7-2-3-8(10-4-5-12-10)6-9(7)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyWORDLXSLYHHQEC-JTQLQIEISA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid (CID 131057016) is 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid is Cc1ccc([C@@H]2CCN2)cc1C(=O)O.
What is the InChIKey of 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid?
The InChIKey is WORDLXSLYHHQEC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-2-3-8(10-4-5-12-10)6-9(7)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid?
5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-azetidin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 131057016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).