2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid

C13H15NO3 — CID 64603311

IUPAC2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-11(5-3-9)13(17)14-7-10(8-14)6-12(15)16/h2-5,10H,6-8H2,1H3,(H,15,16)
InChIKeyIPJOOPWQCXLYPW-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.54
Rot. Bonds3

About 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid

2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64603311) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
PubChem CID64603311
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-11(5-3-9)13(17)14-7-10(8-14)6-12(15)16/h2-5,10H,6-8H2,1H3,(H,15,16)
InChIKeyIPJOOPWQCXLYPW-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605400
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
CID 64605420
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
CID 64604965
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone
CID 177155026
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid (CID 64603311) is 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid is Cc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is IPJOOPWQCXLYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-2-4-11(5-3-9)13(17)14-7-10(8-14)6-12(15)16/h2-5,10H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid?
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).