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

C16H25NO5 — CID 151771914

IUPAC[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
SMILESCOCC1=C[C@H]2[C@@H](C1)C[C@@]2(C[N+](=O)[O-])CC(C)(C)OC(C)=O
InChIInChI=1S/C16H25NO5/c1-11(18)22-15(2,3)9-16(10-17(19)20)7-13-5-12(8-21-4)6-14(13)16/h6,13-14H,5,7-10H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyRSTHFNUQEPWIDI-DZKIICNBSA-N
MW311.38 g/mol
LogP2.59
Rot. Bonds7

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

[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (PubChem CID 151771914) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
PubChem CID151771914
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
SMILESCOCC1=C[C@H]2[C@@H](C1)C[C@@]2(C[N+](=O)[O-])CC(C)(C)OC(C)=O
InChIInChI=1S/C16H25NO5/c1-11(18)22-15(2,3)9-16(10-17(19)20)7-13-5-12(8-21-4)6-14(13)16/h6,13-14H,5,7-10H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyRSTHFNUQEPWIDI-DZKIICNBSA-N
XLogP2.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 172713553
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554288
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67198097
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617824
[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
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 156705533
2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171398
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (CID 151771914) is [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate is COCC1=C[C@H]2[C@@H](C1)C[C@@]2(C[N+](=O)[O-])CC(C)(C)OC(C)=O.
What is the InChIKey of [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The InChIKey is RSTHFNUQEPWIDI-DZKIICNBSA-N. The full InChI is InChI=1S/C16H25NO5/c1-11(18)22-15(2,3)9-16(10-17(19)20)7-13-5-12(8-21-4)6-14(13)16/h6,13-14H,5,7-10H2,1-4H3/t13-,14-,16-/m0/s1.
What are the key properties of [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate has a molecular weight of 311.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 151771914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).