1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid

C11H11ClN2O3 — CID 79310414

IUPAC1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
SMILESNc1cc(C(=O)N2CC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C11H11ClN2O3/c12-8-2-1-6(3-9(8)13)10(15)14-4-7(5-14)11(16)17/h1-3,7H,4-5,13H2,(H,16,17)
InChIKeyPXILXYJHLNSRPA-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.08
Rot. Bonds2

About 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid

1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid (PubChem CID 79310414) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
PubChem CID79310414
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid
SMILESNc1cc(C(=O)N2CC(C(=O)O)C2)ccc1Cl
InChIInChI=1S/C11H11ClN2O3/c12-8-2-1-6(3-9(8)13)10(15)14-4-7(5-14)11(16)17/h1-3,7H,4-5,13H2,(H,16,17)
InChIKeyPXILXYJHLNSRPA-UHFFFAOYSA-N
XLogP1.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209964
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
CID 107728109
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
CID 61042064
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
(3-amino-4-chlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82696199
2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658189

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid (CID 79310414) is 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid is Nc1cc(C(=O)N2CC(C(=O)O)C2)ccc1Cl.
What is the InChIKey of 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid?
The InChIKey is PXILXYJHLNSRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-8-2-1-6(3-9(8)13)10(15)14-4-7(5-14)11(16)17/h1-3,7H,4-5,13H2,(H,16,17).
What are the key properties of 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid?
1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorobenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 79310414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).