ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate

C14H19NO6 — CID 171867019

IUPACethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)C(=O)OCC)c1
InChIInChI=1S/C14H19NO6/c1-3-20-13(18)8-5-6-10(15)9(7-8)11(16)12(17)14(19)21-4-2/h5-7,11-12,16-17H,3-4,15H2,1-2H3
InChIKeyMCPQHCMLESCSDC-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.40
Rot. Bonds6

About ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate

ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate (PubChem CID 171867019) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
PubChem CID171867019
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)C(=O)OCC)c1
InChIInChI=1S/C14H19NO6/c1-3-20-13(18)8-5-6-10(15)9(7-8)11(16)12(17)14(19)21-4-2/h5-7,11-12,16-17H,3-4,15H2,1-2H3
InChIKeyMCPQHCMLESCSDC-UHFFFAOYSA-N
XLogP0.40
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
CID 171866464
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate (CID 171867019) is ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate is CCOC(=O)c1ccc(N)c(C(O)C(O)C(=O)OCC)c1.
What is the InChIKey of ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate?
The InChIKey is MCPQHCMLESCSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-3-20-13(18)8-5-6-10(15)9(7-8)11(16)12(17)14(19)21-4-2/h5-7,11-12,16-17H,3-4,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate?
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate has a molecular weight of 297.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate is sourced from PubChem (CID 171867019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).