ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate

C14H17NO6 — CID 101487573

IUPACethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccc(OC)cc1)C[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-21-14(17)11(9-15(18)19)8-13(16)10-4-6-12(20-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3/t11-/m1/s1
InChIKeyXHIBHEVEWJIWCA-LLVKDONJSA-N
MW295.29 g/mol
LogP1.72
Rot. Bonds8

About ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate

ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate (PubChem CID 101487573) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
PubChem CID101487573
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccc(OC)cc1)C[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-21-14(17)11(9-15(18)19)8-13(16)10-4-6-12(20-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3/t11-/m1/s1
InChIKeyXHIBHEVEWJIWCA-LLVKDONJSA-N
XLogP1.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 132568810
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
CID 102416979
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate?
The IUPAC name of ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate (CID 101487573) is ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate is CCOC(=O)[C@H](CC(=O)c1ccc(OC)cc1)C[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate?
The InChIKey is XHIBHEVEWJIWCA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-21-14(17)11(9-15(18)19)8-13(16)10-4-6-12(20-2)7-5-10/h4-7,11H,3,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate?
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate has a molecular weight of 295.29 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate is sourced from PubChem (CID 101487573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).