dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate

C14H17NO6 — CID 101350420

IUPACdimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO6/c1-14(12(16)20-2,13(17)21-3)11(9-15(18)19)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyOYOXTHBZLIBQBW-LLVKDONJSA-N
MW295.29 g/mol
LogP1.40
Rot. Bonds6

About dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate

dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate (PubChem CID 101350420) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
PubChem CID101350420
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namedimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO6/c1-14(12(16)20-2,13(17)21-3)11(9-15(18)19)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyOYOXTHBZLIBQBW-LLVKDONJSA-N
XLogP1.40
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.40
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 (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
CID 90444062
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
CID 166441535
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate (CID 101350420) is dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate is COC(=O)C(C)(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The InChIKey is OYOXTHBZLIBQBW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(12(16)20-2,13(17)21-3)11(9-15(18)19)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate has a molecular weight of 295.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate is sourced from PubChem (CID 101350420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).