dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C13H19NO6 — CID 102169085

IUPACdimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C[C@]2([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C13H19NO6/c1-7(2)9-12(10(15)19-3,11(16)20-4)5-8-6-13(8,9)14(17)18/h7-9H,5-6H2,1-4H3/t8-,9+,13-/m1/s1
InChIKeyPCIMPUBFXBZZLF-VYUIOLGVSA-N
MW285.30 g/mol
LogP1.03
Rot. Bonds4

About dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 102169085) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID102169085
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C[C@]2([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C13H19NO6/c1-7(2)9-12(10(15)19-3,11(16)20-4)5-8-6-13(8,9)14(17)18/h7-9H,5-6H2,1-4H3/t8-,9+,13-/m1/s1
InChIKeyPCIMPUBFXBZZLF-VYUIOLGVSA-N
XLogP1.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
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'}

Analyze dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetramethyl 3-propan-2-ylcyclopropane-1,1,2,2-tetracarboxylate
CID 14740171
dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 98454072
methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate
CID 101174167
dimethyl (2R,5R)-5-ethenyl-2-propan-2-yloxolane-3,3-dicarboxylate
CID 102410620
methyl (3-nitro-1-adamantyl) carbonate
CID 22463558
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 102169085) is dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C[C@]2([N+](=O)[O-])[C@H]1C(C)C.
What is the InChIKey of dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is PCIMPUBFXBZZLF-VYUIOLGVSA-N. The full InChI is InChI=1S/C13H19NO6/c1-7(2)9-12(10(15)19-3,11(16)20-4)5-8-6-13(8,9)14(17)18/h7-9H,5-6H2,1-4H3/t8-,9+,13-/m1/s1.
What are the key properties of dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,5R)-1-nitro-2-propan-2-ylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 102169085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).