2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H15ClN2O4 — CID 102658189

IUPAC2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C13H15ClN2O4/c1-13(20-5-11(17)18)6-16(7-13)12(19)8-2-3-9(14)10(15)4-8/h2-4H,5-7,15H2,1H3,(H,17,18)
InChIKeyJABLSQLLJRKUSJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.24
Rot. Bonds4

About 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658189) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658189
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C13H15ClN2O4/c1-13(20-5-11(17)18)6-16(7-13)12(19)8-2-3-9(14)10(15)4-8/h2-4H,5-7,15H2,1H3,(H,17,18)
InChIKeyJABLSQLLJRKUSJ-UHFFFAOYSA-N
XLogP1.24
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657591
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
CID 79310414
(3-amino-4-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209964
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
2-[3-methyl-1-(1-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyacetic acid
CID 103117253
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60963176
(3-amino-4-chlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82696199
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid
CID 102657096
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
CID 61042064
2-[3-methyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102657522

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658189) is 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)c2ccc(Cl)c(N)c2)C1.
What is the InChIKey of 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is JABLSQLLJRKUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(20-5-11(17)18)6-16(7-13)12(19)8-2-3-9(14)10(15)4-8/h2-4H,5-7,15H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 298.73 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).