diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate

C12H19NO6 — CID 135346413

IUPACdiethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H19NO6/c1-3-18-11(14)10(12(15)19-4-2)9(7-13(16)17)8-5-6-8/h8-10H,3-7H2,1-2H3
InChIKeyVKMUZVOFSQYQLR-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.03
Rot. Bonds8

About diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate

diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate (PubChem CID 135346413) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
PubChem CID135346413
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H19NO6/c1-3-18-11(14)10(12(15)19-4-2)9(7-13(16)17)8-5-6-8/h8-10H,3-7H2,1-2H3
InChIKeyVKMUZVOFSQYQLR-UHFFFAOYSA-N
XLogP1.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.03
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 (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
cyclopropyl 2-methyl-3-nitropropanoate
CID 175163341
ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
CID 122657094
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate?
The IUPAC name of diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate (CID 135346413) is diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate?
The canonical SMILES for diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])C1CC1.
What is the InChIKey of diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate?
The InChIKey is VKMUZVOFSQYQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-3-18-11(14)10(12(15)19-4-2)9(7-13(16)17)8-5-6-8/h8-10H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate?
diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate has a molecular weight of 273.28 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate is sourced from PubChem (CID 135346413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).