ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate

C14H17NO7 — CID 135017611

IUPACethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@](O)(C[N+](=O)[O-])C(=O)OCC)cc1
InChIInChI=1S/C14H17NO7/c1-3-21-12(16)10-5-7-11(8-6-10)14(18,9-15(19)20)13(17)22-4-2/h5-8,18H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyAZFINACRPWJUIS-AWEZNQCLSA-N
MW311.29 g/mol
LogP0.89
Rot. Bonds7

About ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate

ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate (PubChem CID 135017611) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
PubChem CID135017611
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc([C@@](O)(C[N+](=O)[O-])C(=O)OCC)cc1
InChIInChI=1S/C14H17NO7/c1-3-21-12(16)10-5-7-11(8-6-10)14(18,9-15(19)20)13(17)22-4-2/h5-8,18H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyAZFINACRPWJUIS-AWEZNQCLSA-N
XLogP0.89
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
CID 165494415
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
CID 122367863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate?
The IUPAC name of ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate (CID 135017611) is ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate is CCOC(=O)c1ccc([C@@](O)(C[N+](=O)[O-])C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate?
The InChIKey is AZFINACRPWJUIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO7/c1-3-21-12(16)10-5-7-11(8-6-10)14(18,9-15(19)20)13(17)22-4-2/h5-8,18H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate?
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate has a molecular weight of 311.29 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 135017611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).