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

C12H12ClNO3 — CID 64603115

IUPAC2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyFORRFNSADWESEN-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.89
Rot. Bonds3

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

2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64603115) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
PubChem CID64603115
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16)
InChIKeyFORRFNSADWESEN-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64605804
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
2-[1-(4-chloropyridine-2-carbonyl)azetidin-3-yl]acetic acid
CID 64603963
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
CID 64603749
2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
2-[1-(1-methyl-2-oxopyridine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64605969

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid (CID 64603115) is 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is FORRFNSADWESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-3-1-2-9(5-10)12(17)14-6-8(7-14)4-11(15)16/h1-3,5,8H,4,6-7H2,(H,15,16).
What are the key properties of 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid?
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 253.68 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).