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

C16H24FNO4 — CID 151496556

IUPACbutyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCCCOC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-2-3-6-22-15(19)10-16(11-18(20)21)9-13-7-12(4-5-17)8-14(13)16/h8,13-14H,2-7,9-11H2,1H3/t13-,14-,16-/m1/s1
InChIKeyPPNQVTHELVJAHB-IIAWOOMASA-N
MW313.37 g/mol
LogP3.31
Rot. Bonds9

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

butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 151496556) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID151496556
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Namebutyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCCCOC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-2-3-6-22-15(19)10-16(11-18(20)21)9-13-7-12(4-5-17)8-14(13)16/h8,13-14H,2-7,9-11H2,1H3/t13-,14-,16-/m1/s1
InChIKeyPPNQVTHELVJAHB-IIAWOOMASA-N
XLogP3.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', '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

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
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197373
2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197377
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616026
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
methyl 2-[(1R,5S)-6-(nitromethyl)-3-(2,2,2-trifluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 153524639
2-[(1R,5S,6S)-6-(nitromethyl)-3-(2,2,2-trifluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 153524644
[1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 172708048

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 151496556) is butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCCCOC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21.
What is the InChIKey of butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is PPNQVTHELVJAHB-IIAWOOMASA-N. The full InChI is InChI=1S/C16H24FNO4/c1-2-3-6-22-15(19)10-16(11-18(20)21)9-13-7-12(4-5-17)8-14(13)16/h8,13-14H,2-7,9-11H2,1H3/t13-,14-,16-/m1/s1.
What are the key properties of butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 313.37 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 151496556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).