diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate

C20H28N2O8 — CID 11418836

IUPACdiethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H28N2O8/c1-6-28-16(23)20(17(24)29-7-2,21-18(25)30-19(3,4)5)15(13-22(26)27)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3,(H,21,25)
InChIKeySUCNDYSXISZDMI-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.44
Rot. Bonds9

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate (PubChem CID 11418836) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
PubChem CID11418836
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H28N2O8/c1-6-28-16(23)20(17(24)29-7-2,21-18(25)30-19(3,4)5)15(13-22(26)27)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3,(H,21,25)
InChIKeySUCNDYSXISZDMI-UHFFFAOYSA-N
XLogP2.44
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 102142119
diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
CID 102142123
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate (CID 11418836) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate is CCOC(=O)C(NC(=O)OC(C)(C)C)(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate?
The InChIKey is SUCNDYSXISZDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-6-28-16(23)20(17(24)29-7-2,21-18(25)30-19(3,4)5)15(13-22(26)27)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3,(H,21,25).
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate has a molecular weight of 424.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate is sourced from PubChem (CID 11418836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).