ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate

C12H18FNO4 — CID 129304459

IUPACethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)C[C@]1(C[N+](=O)[O-])C[C@@H]2C[C@@H](F)C[C@@H]21
InChIInChI=1S/C12H18FNO4/c1-2-18-11(15)6-12(7-14(16)17)5-8-3-9(13)4-10(8)12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m0/s1
InChIKeyXKHCZHBJEIMGDE-WYFGTUCQSA-N
MW259.28 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate

ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate (PubChem CID 129304459) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
PubChem CID129304459
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)C[C@]1(C[N+](=O)[O-])C[C@@H]2C[C@@H](F)C[C@@H]21
InChIInChI=1S/C12H18FNO4/c1-2-18-11(15)6-12(7-14(16)17)5-8-3-9(13)4-10(8)12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m0/s1
InChIKeyXKHCZHBJEIMGDE-WYFGTUCQSA-N
XLogP1.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate (CID 129304459) is ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate is CCOC(=O)C[C@]1(C[N+](=O)[O-])C[C@@H]2C[C@@H](F)C[C@@H]21.
What is the InChIKey of ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The InChIKey is XKHCZHBJEIMGDE-WYFGTUCQSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-2-18-11(15)6-12(7-14(16)17)5-8-3-9(13)4-10(8)12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m0/s1.
What are the key properties of ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate has a molecular weight of 259.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate is sourced from PubChem (CID 129304459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).