(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate

C11H13ClN2O3 — CID 115547825

IUPAC(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
SMILESCC(COC(=O)c1cccc(Cl)c1N)C(N)=O
InChIInChI=1S/C11H13ClN2O3/c1-6(10(14)15)5-17-11(16)7-3-2-4-8(12)9(7)13/h2-4,6H,5,13H2,1H3,(H2,14,15)
InChIKeyZABNLOFDWPPBCK-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.20
Rot. Bonds4

About (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate

(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate (PubChem CID 115547825) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
PubChem CID115547825
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
SMILESCC(COC(=O)c1cccc(Cl)c1N)C(N)=O
InChIInChI=1S/C11H13ClN2O3/c1-6(10(14)15)5-17-11(16)7-3-2-4-8(12)9(7)13/h2-4,6H,5,13H2,1H3,(H2,14,15)
InChIKeyZABNLOFDWPPBCK-UHFFFAOYSA-N
XLogP1.20
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.20
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

(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
2-(2-amino-3-chlorobenzoyl)oxypropanoic acid
CID 115547818
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
nonyl 2-amino-3-chlorobenzoate
CID 115547766
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
1-(2-amino-3-chlorophenyl)-2-chloropropan-1-one
CID 24894470
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate?
The IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate (CID 115547825) is (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate.
What is the SMILES notation for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate?
The canonical SMILES for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate is CC(COC(=O)c1cccc(Cl)c1N)C(N)=O.
What is the InChIKey of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate?
The InChIKey is ZABNLOFDWPPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6(10(14)15)5-17-11(16)7-3-2-4-8(12)9(7)13/h2-4,6H,5,13H2,1H3,(H2,14,15).
What are the key properties of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate?
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate has a molecular weight of 256.69 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).