methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate

C13H17NO4 — CID 23120368

IUPACmethyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
SMILESCCOC(=O)C(C)c1cccc(N)c1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-4-18-12(15)8(2)9-6-5-7-10(14)11(9)13(16)17-3/h5-8H,4,14H2,1-3H3
InChIKeyDCZFVQFGBKFGNH-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate

methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate (PubChem CID 23120368) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
PubChem CID23120368
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
SMILESCCOC(=O)C(C)c1cccc(N)c1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-4-18-12(15)8(2)9-6-5-7-10(14)11(9)13(16)17-3/h5-8H,4,14H2,1-3H3
InChIKeyDCZFVQFGBKFGNH-UHFFFAOYSA-N
XLogP1.72
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.72
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

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ethyl 2-amino-6-(1-morpholin-4-ylethyl)benzoate
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ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 2-(2,3-dibromophenyl)propanoate
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dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
ethyl 2-(3-chloro-2-methoxyphenyl)propanoate
CID 70047747
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate?
The IUPAC name of methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate (CID 23120368) is methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate?
The canonical SMILES for methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate is CCOC(=O)C(C)c1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate?
The InChIKey is DCZFVQFGBKFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-18-12(15)8(2)9-6-5-7-10(14)11(9)13(16)17-3/h5-8H,4,14H2,1-3H3.
What are the key properties of methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate?
methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate is sourced from PubChem (CID 23120368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).