diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate

C21H24N2O7 — CID 102142123

IUPACdiethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C21H24N2O7/c1-4-29-19(25)21(22-14(3)24,20(26)30-5-2)18(13-23(27)28)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyWSMHTHFONDJSSV-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.20
Rot. Bonds9

About diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate

diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate (PubChem CID 102142123) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
PubChem CID102142123
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namediethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C21H24N2O7/c1-4-29-19(25)21(22-14(3)24,20(26)30-5-2)18(13-23(27)28)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyWSMHTHFONDJSSV-UHFFFAOYSA-N
XLogP2.20
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.20
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-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 102142119
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
CID 11015080
ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
CID 102406354
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate (CID 102142123) is diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)C(C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate?
The InChIKey is WSMHTHFONDJSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-29-19(25)21(22-14(3)24,20(26)30-5-2)18(13-23(27)28)17-11-10-15-8-6-7-9-16(15)12-17/h6-12,18H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate?
diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate has a molecular weight of 416.43 g/mol, XLogP of 2.20, 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-naphthalen-2-yl-2-nitroethyl)propanedioate is sourced from PubChem (CID 102142123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).