2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate

C13H17NO6 — CID 101009233

IUPAC2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)=O)c(N)c(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-7(15)6-20-13(16)8-5-9(17-2)11(18-3)12(19-4)10(8)14/h5H,6,14H2,1-4H3
InChIKeyFRAHZKXIERVFGE-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.04
Rot. Bonds6

About 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate

2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate (PubChem CID 101009233) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate
PubChem CID101009233
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)=O)c(N)c(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-7(15)6-20-13(16)8-5-9(17-2)11(18-3)12(19-4)10(8)14/h5H,6,14H2,1-4H3
InChIKeyFRAHZKXIERVFGE-UHFFFAOYSA-N
XLogP1.04
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-ethyl-3,4,5-trimethoxybenzamide
CID 18711859
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-amino-3,4,5-trimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110181256
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1191671
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1192183
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate
CID 10483596
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate?
The IUPAC name of 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate (CID 101009233) is 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(C)=O)c(N)c(OC)c1OC.
What is the InChIKey of 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate?
The InChIKey is FRAHZKXIERVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-7(15)6-20-13(16)8-5-9(17-2)11(18-3)12(19-4)10(8)14/h5H,6,14H2,1-4H3.
What are the key properties of 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate?
2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate has a molecular weight of 283.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 101009233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).