2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid

C14H17NO3 — CID 116681215

IUPAC2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCc1ccccc1C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H17NO3/c1-9-5-3-4-6-12(9)13(16)15-7-11(8-15)10(2)14(17)18/h3-6,10-11H,7-8H2,1-2H3,(H,17,18)
InChIKeyCFBURSYZCNTDKV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.79
Rot. Bonds3

About 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid

2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116681215) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116681215
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCc1ccccc1C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H17NO3/c1-9-5-3-4-6-12(9)13(16)15-7-11(8-15)10(2)14(17)18/h3-6,10-11H,7-8H2,1-2H3,(H,17,18)
InChIKeyCFBURSYZCNTDKV-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid
CID 116682336
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
CID 81043084
2-[1-(quinoxaline-5-carbonyl)azetidin-3-yl]propanoic acid
CID 116681422
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
2-[1-(5-chloro-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680916
2-[1-(2-chloro-5-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 106500416
2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 107729488
2-[1-(2,6-dimethoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116681214
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
2-[1-(5-methylthiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681533

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid (CID 116681215) is 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid is Cc1ccccc1C(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is CFBURSYZCNTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-5-3-4-6-12(9)13(16)15-7-11(8-15)10(2)14(17)18/h3-6,10-11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).