2-ethoxycarbonyl-4-nitro-3-phenylbutanoate

C13H14NO6- — CID 23070417

IUPAC2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)[O-])C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO6/c1-2-20-13(17)11(12(15)16)10(8-14(18)19)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/p-1
InChIKeyYXFFBHDBSVRNGH-UHFFFAOYSA-M
MW280.26 g/mol
LogP-0.02
Rot. Bonds7

About 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate

2-ethoxycarbonyl-4-nitro-3-phenylbutanoate (PubChem CID 23070417) has the molecular formula C13H14NO6- and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
PubChem CID23070417
Molecular FormulaC13H14NO6-
Molecular Weight280.26 g/mol
Exact Mass280.08
IUPAC Name2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)[O-])C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO6/c1-2-20-13(17)11(12(15)16)10(8-14(18)19)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/p-1
InChIKeyYXFFBHDBSVRNGH-UHFFFAOYSA-M
XLogP-0.02
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
CID 102231153
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate?
The IUPAC name of 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate (CID 23070417) is 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate.
What is the SMILES notation for 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate?
The canonical SMILES for 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate is CCOC(=O)C(C(=O)[O-])C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate?
The InChIKey is YXFFBHDBSVRNGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO6/c1-2-20-13(17)11(12(15)16)10(8-14(18)19)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate?
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate has a molecular weight of 280.26 g/mol, XLogP of -0.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-nitro-3-phenylbutanoate is sourced from PubChem (CID 23070417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).