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

C16H24FNO4 — CID 131728923

IUPACtert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-15(2,3)22-14(19)9-16(10-18(20)21)8-12-6-11(4-5-17)7-13(12)16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyNYDAUTRDHAWNAZ-XJKCOSOUSA-N
MW313.37 g/mol
LogP3.31
Rot. Bonds6

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

tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 131728923) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID131728923
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-15(2,3)22-14(19)9-16(10-18(20)21)8-12-6-11(4-5-17)7-13(12)16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyNYDAUTRDHAWNAZ-XJKCOSOUSA-N
XLogP3.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]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
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
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 151496556
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 tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 131728923) is tert-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 tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21.
What is the InChIKey of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is NYDAUTRDHAWNAZ-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H24FNO4/c1-15(2,3)22-14(19)9-16(10-18(20)21)8-12-6-11(4-5-17)7-13(12)16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-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, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 131728923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).