diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate

C19H21NO6 — CID 101443052

IUPACdiethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C19H21NO6/c1-3-25-18(21)17(19(22)26-4-2)16(12-20(23)24)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-17H,3-4,12H2,1-2H3/t16-/m1/s1
InChIKeyKAKKHKHPSYAARU-MRXNPFEDSA-N
MW359.38 g/mol
LogP2.94
Rot. Bonds8

About diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate

diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate (PubChem CID 101443052) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
PubChem CID101443052
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namediethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C19H21NO6/c1-3-25-18(21)17(19(22)26-4-2)16(12-20(23)24)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-17H,3-4,12H2,1-2H3/t16-/m1/s1
InChIKeyKAKKHKHPSYAARU-MRXNPFEDSA-N
XLogP2.94
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.94
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

2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
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diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
CID 102142123
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate
CID 145261044
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate (CID 101443052) is diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate?
The InChIKey is KAKKHKHPSYAARU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-25-18(21)17(19(22)26-4-2)16(12-20(23)24)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-17H,3-4,12H2,1-2H3/t16-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate?
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate has a molecular weight of 359.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate is sourced from PubChem (CID 101443052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).