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

C16H24FNO4 — CID 67197373

IUPAC2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-15(2,3)13(14(19)20)16(9-18(21)22)8-11-6-10(4-5-17)7-12(11)16/h7,11-13H,4-6,8-9H2,1-3H3,(H,19,20)/t11-,12-,13?,16+/m1/s1
InChIKeyWCUKOKOLBVOLER-WSRGEAPQSA-N
MW313.37 g/mol
LogP3.32
Rot. Bonds6

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

2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 67197373) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID67197373
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C16H24FNO4/c1-15(2,3)13(14(19)20)16(9-18(21)22)8-11-6-10(4-5-17)7-12(11)16/h7,11-13H,4-6,8-9H2,1-3H3,(H,19,20)/t11-,12-,13?,16+/m1/s1
InChIKeyWCUKOKOLBVOLER-WSRGEAPQSA-N
XLogP3.32
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 67197373) is 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21.
What is the InChIKey of 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is WCUKOKOLBVOLER-WSRGEAPQSA-N. The full InChI is InChI=1S/C16H24FNO4/c1-15(2,3)13(14(19)20)16(9-18(21)22)8-11-6-10(4-5-17)7-12(11)16/h7,11-13H,4-6,8-9H2,1-3H3,(H,19,20)/t11-,12-,13?,16+/m1/s1.
What are the key properties of 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 313.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67197373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).