(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate

C11H12ClNO4 — CID 54941726

IUPAC(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
SMILESCOC(=O)C(C)OC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClNO4/c1-6(10(14)16-2)17-11(15)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyZVTBTCDOUFJHLF-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.64
Rot. Bonds3

About (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate

(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate (PubChem CID 54941726) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
PubChem CID54941726
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
SMILESCOC(=O)C(C)OC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClNO4/c1-6(10(14)16-2)17-11(15)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
InChIKeyZVTBTCDOUFJHLF-UHFFFAOYSA-N
XLogP1.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
CID 61323030
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate (CID 54941726) is (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate is COC(=O)C(C)OC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate?
The InChIKey is ZVTBTCDOUFJHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(10(14)16-2)17-11(15)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate?
(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate has a molecular weight of 257.67 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate is sourced from PubChem (CID 54941726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).