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

C12H16FNO4 — CID 68616025

IUPAC2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C12H16FNO4/c13-2-1-8-3-9-5-12(6-11(15)16,7-14(17)18)10(9)4-8/h4,9-10H,1-3,5-7H2,(H,15,16)/t9-,10-,12-/m1/s1
InChIKeyWRQOJIVPFOWWTP-CKYFFXLPSA-N
MW257.26 g/mol
LogP2.05
Rot. Bonds6

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

2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68616025) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68616025
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C12H16FNO4/c13-2-1-8-3-9-5-12(6-11(15)16,7-14(17)18)10(9)4-8/h4,9-10H,1-3,5-7H2,(H,15,16)/t9-,10-,12-/m1/s1
InChIKeyWRQOJIVPFOWWTP-CKYFFXLPSA-N
XLogP2.05
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.05
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]acetic acid?
The IUPAC name of 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68616025) is 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is O=C(O)C[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]acetic acid?
The InChIKey is WRQOJIVPFOWWTP-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H16FNO4/c13-2-1-8-3-9-5-12(6-11(15)16,7-14(17)18)10(9)4-8/h4,9-10H,1-3,5-7H2,(H,15,16)/t9-,10-,12-/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]acetic acid?
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 257.26 g/mol, XLogP of 2.05, 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]acetic acid is sourced from PubChem (CID 68616025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).