methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate

C13H19NO5 — CID 15537072

IUPACmethyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1C=O
InChIInChI=1S/C13H19NO5/c1-9-6-11(8-15)13(14(17)18,7-10(9)2)5-4-12(16)19-3/h8,11H,4-7H2,1-3H3/t11-,13-/m0/s1
InChIKeyOEYVSAMZAFNNJA-AAEUAGOBSA-N
MW269.30 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate

methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate (PubChem CID 15537072) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
PubChem CID15537072
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1C=O
InChIInChI=1S/C13H19NO5/c1-9-6-11(8-15)13(14(17)18,7-10(9)2)5-4-12(16)19-3/h8,11H,4-7H2,1-3H3/t11-,13-/m0/s1
InChIKeyOEYVSAMZAFNNJA-AAEUAGOBSA-N
XLogP1.90
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

methyl 3-[(1S,6R)-3,4-dimethyl-1-nitro-6-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetyloxypentyl]cyclohex-3-en-1-yl]propanoate
CID 100913888
tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
CID 95850255
methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
CID 23391669
methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
CID 141136140
methyl 4-nitroheptanoate
CID 11957850
methyl (E)-5-nitropent-4-enoate
CID 135012447
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
methyl 3-[4,6,10-trihydroxy-5,7-bis(3-methoxy-3-oxopropyl)-1,4,6,10-tetrazatricyclo[3.3.1.13,7]decan-3-yl]propanoate
CID 102482945
methyl (Z)-6-nitrooct-6-enoate
CID 6433079
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate (CID 15537072) is methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate is COC(=O)CC[C@]1([N+](=O)[O-])CC(C)=C(C)C[C@H]1C=O.
What is the InChIKey of methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate?
The InChIKey is OEYVSAMZAFNNJA-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9-6-11(8-15)13(14(17)18,7-10(9)2)5-4-12(16)19-3/h8,11H,4-7H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate?
methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate has a molecular weight of 269.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,6R)-6-formyl-3,4-dimethyl-1-nitrocyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 15537072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).