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

C11H13NO3 — CID 134648431

IUPACmethyl 3-amino-2-(2-oxopropyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CC(C)=O
InChIInChI=1S/C11H13NO3/c1-7(13)6-9-8(11(14)15-2)4-3-5-10(9)12/h3-5H,6,12H2,1-2H3
InChIKeyXKPYEUCQPUHXCV-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.19
Rot. Bonds3

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

methyl 3-amino-2-(2-oxopropyl)benzoate (PubChem CID 134648431) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-amino-2-(2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-oxopropyl)benzoate
PubChem CID134648431
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-amino-2-(2-oxopropyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CC(C)=O
InChIInChI=1S/C11H13NO3/c1-7(13)6-9-8(11(14)15-2)4-3-5-10(9)12/h3-5H,6,12H2,1-2H3
InChIKeyXKPYEUCQPUHXCV-UHFFFAOYSA-N
XLogP1.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.19
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

methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-propanoylbenzoate
CID 134648415
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6986612
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
1-(2-acetyl-6-methylphenyl)propan-2-one
CID 58202287

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-oxopropyl)benzoate?
The IUPAC name of methyl 3-amino-2-(2-oxopropyl)benzoate (CID 134648431) is methyl 3-amino-2-(2-oxopropyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-oxopropyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-oxopropyl)benzoate is COC(=O)c1cccc(N)c1CC(C)=O.
What is the InChIKey of methyl 3-amino-2-(2-oxopropyl)benzoate?
The InChIKey is XKPYEUCQPUHXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(13)6-9-8(11(14)15-2)4-3-5-10(9)12/h3-5H,6,12H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-oxopropyl)benzoate?
methyl 3-amino-2-(2-oxopropyl)benzoate has a molecular weight of 207.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-oxopropyl)benzoate is sourced from PubChem (CID 134648431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).