[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C13H15ClN2O3 — CID 47485540

IUPAC[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CC1
InChIInChI=1S/C13H15ClN2O3/c1-16(9-3-4-9)12(17)7-19-13(18)8-2-5-10(14)11(15)6-8/h2,5-6,9H,3-4,7,15H2,1H3
InChIKeyAAMBSAMHVZSOJF-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.70
Rot. Bonds4

About [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 47485540) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID47485540
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CC1
InChIInChI=1S/C13H15ClN2O3/c1-16(9-3-4-9)12(17)7-19-13(18)8-2-5-10(14)11(15)6-8/h2,5-6,9H,3-4,7,15H2,1H3
InChIKeyAAMBSAMHVZSOJF-UHFFFAOYSA-N
XLogP1.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-2-chlorobenzoate
CID 112580307
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722080
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 32571002
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7614757
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 8568938

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 47485540) is [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CC1.
What is the InChIKey of [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is AAMBSAMHVZSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-16(9-3-4-9)12(17)7-19-13(18)8-2-5-10(14)11(15)6-8/h2,5-6,9H,3-4,7,15H2,1H3.
What are the key properties of [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 282.73 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 47485540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).