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

C16H24FNO4 — CID 172708048

IUPAC[1-[(1R,5S,6S)-3-(2-fluoroethyl)-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(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-11(19)22-15(2,3)9-16(10-18(20)21)8-13-6-12(4-5-17)7-14(13)16/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14-,16-/m1/s1
InChIKeyDWECOIPJQCRGHY-IIAWOOMASA-N
MW313.37 g/mol
LogP3.31
Rot. Bonds7

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

[1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (PubChem CID 172708048) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
PubChem CID172708048
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name[1-[(1R,5S,6S)-3-(2-fluoroethyl)-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(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-11(19)22-15(2,3)9-16(10-18(20)21)8-13-6-12(4-5-17)7-14(13)16/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14-,16-/m1/s1
InChIKeyDWECOIPJQCRGHY-IIAWOOMASA-N
XLogP3.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.31
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'}

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

Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
tert-butyl 2-[(1S,5R,6R)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283819
tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283825
Tert-butyl(+/-)-[(1r,5s,6s)-3-(2-fluoroethyl)-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 131728923
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 151496556
Tert-butyl [3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803697
[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 89779483
[(1S,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 89779484
Tert-butyl[(1r,5s,6s)-3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 90684651
tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90874093
Tert-butyl[(1s,5r,6r)-3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 90884493

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate (CID 172708048) is [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[(1R,5S,6S)-3-(2-fluoroethyl)-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(CCF)=C[C@H]21.
What is the InChIKey of [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
The InChIKey is DWECOIPJQCRGHY-IIAWOOMASA-N. The full InChI is InChI=1S/C16H24FNO4/c1-11(19)22-15(2,3)9-16(10-18(20)21)8-13-6-12(4-5-17)7-14(13)16/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14-,16-/m1/s1.
What are the key properties of [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate?
[1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate has a molecular weight of 313.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 172708048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).