ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate

C12H18FNO4 — CID 129283586

IUPACethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CC2CC(F)CC21
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
InChIKeyXKHCZHBJEIMGDE-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate

ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate (PubChem CID 129283586) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
PubChem CID129283586
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CC2CC(F)CC21
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
InChIKeyXKHCZHBJEIMGDE-UHFFFAOYSA-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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Related Compounds

2-[(1S,3S,5R,6S)-6-(aminomethyl)-3-fluoro-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 129304310
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 10255676
2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617824
tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554288
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate
CID 10588190
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 14958327
ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate
CID 118662341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The IUPAC name of ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate (CID 129283586) is ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The canonical SMILES for ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate is CCOC(=O)CC1(C[N+](=O)[O-])CC2CC(F)CC21.
What is the InChIKey of ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
The InChIKey is XKHCZHBJEIMGDE-UHFFFAOYSA-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.
What are the key properties of ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate?
ethyl 2-[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-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate is sourced from PubChem (CID 129283586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).