[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate

C16H25NO4 — CID 172713553

IUPAC[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C[C@]1(C[N+](=O)[O-])C[C@@H]2CC(C)=C(C)[C@@H]21
InChIInChI=1S/C16H25NO4/c1-10-6-13-7-16(9-17(19)20,14(13)11(10)2)8-15(4,5)21-12(3)18/h13-14H,6-9H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyFOGMCGXLCJJZLR-DZKIICNBSA-N
MW295.38 g/mol
LogP3.36
Rot. Bonds5

About [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate

[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (PubChem CID 172713553) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
PubChem CID172713553
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C[C@]1(C[N+](=O)[O-])C[C@@H]2CC(C)=C(C)[C@@H]21
InChIInChI=1S/C16H25NO4/c1-10-6-13-7-16(9-17(19)20,14(13)11(10)2)8-15(4,5)21-12(3)18/h13-14H,6-9H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyFOGMCGXLCJJZLR-DZKIICNBSA-N
XLogP3.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617824
[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 151771914
tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554288
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283586
[2-methyl-1-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]propan-2-yl] acetate
CID 172732606
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 10255676
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67198097
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (CID 172713553) is [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)C[C@]1(C[N+](=O)[O-])C[C@@H]2CC(C)=C(C)[C@@H]21.
What is the InChIKey of [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The InChIKey is FOGMCGXLCJJZLR-DZKIICNBSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10-6-13-7-16(9-17(19)20,14(13)11(10)2)8-15(4,5)21-12(3)18/h13-14H,6-9H2,1-5H3/t13-,14-,16-/m0/s1.
What are the key properties of [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate has a molecular weight of 295.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 172713553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).