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

C13H14ClNO3 — CID 106860599

IUPAC2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CC(CC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-10(11(14)4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17)
InChIKeyIJBLQZVNRWHJQV-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.20
Rot. Bonds3

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

2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid (PubChem CID 106860599) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
PubChem CID106860599
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CC(CC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-8-2-3-10(11(14)4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17)
InChIKeyIJBLQZVNRWHJQV-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64604803
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2-chloro-4-methylphenyl)methanone
CID 106864094
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
CID 114036802
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid (CID 106860599) is 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid is Cc1ccc(C(=O)N2CC(CC(=O)O)C2)c(Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is IJBLQZVNRWHJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-2-3-10(11(14)4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid?
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 267.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 106860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).