diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate

C17H21ClN2O7 — CID 102142119

IUPACdiethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O7/c1-4-26-15(22)17(19-11(3)21,16(23)27-5-2)14(10-20(24)25)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyOIXNTHXMOJKVJW-UHFFFAOYSA-N
MW400.82 g/mol
LogP1.70
Rot. Bonds9

About diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate

diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate (PubChem CID 102142119) has the molecular formula C17H21ClN2O7 and a molecular weight of 400.82 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
PubChem CID102142119
Molecular FormulaC17H21ClN2O7
Molecular Weight400.82 g/mol
Exact Mass400.10
IUPAC Namediethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O7/c1-4-26-15(22)17(19-11(3)21,16(23)27-5-2)14(10-20(24)25)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyOIXNTHXMOJKVJW-UHFFFAOYSA-N
XLogP1.70
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
CID 102142123
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
CID 44551267
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
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
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate (CID 102142119) is diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The InChIKey is OIXNTHXMOJKVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O7/c1-4-26-15(22)17(19-11(3)21,16(23)27-5-2)14(10-20(24)25)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10H2,1-3H3,(H,19,21).
What are the key properties of diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate has a molecular weight of 400.82 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 102142119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).