ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

C15H15FO4 — CID 134945948

IUPACethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1F
InChIInChI=1S/C15H15FO4/c1-2-19-13(17)10-7-8-11-14(18)20-15(10,11)9-5-3-4-6-12(9)16/h3-6,10-11H,2,7-8H2,1H3/t10-,11+,15+/m0/s1
InChIKeyOUBSKJCLVGHORB-FIXISWKDSA-N
MW278.28 g/mol
LogP2.17
Rot. Bonds3

About ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 134945948) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID134945948
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Nameethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1F
InChIInChI=1S/C15H15FO4/c1-2-19-13(17)10-7-8-11-14(18)20-15(10,11)9-5-3-4-6-12(9)16/h3-6,10-11H,2,7-8H2,1H3/t10-,11+,15+/m0/s1
InChIKeyOUBSKJCLVGHORB-FIXISWKDSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
CID 162418843
ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 166526453
ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 60170804
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 102186321
ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 122214240
(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 134892948
ethyl (1S,4R,5S)-5-(4-cyanophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945949
methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 135078259
ethyl (1S,4S,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 139042290
Ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
CID 164668940
benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 166439149

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 134945948) is ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is CCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1F.
What is the InChIKey of ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is OUBSKJCLVGHORB-FIXISWKDSA-N. The full InChI is InChI=1S/C15H15FO4/c1-2-19-13(17)10-7-8-11-14(18)20-15(10,11)9-5-3-4-6-12(9)16/h3-6,10-11H,2,7-8H2,1H3/t10-,11+,15+/m0/s1.
What are the key properties of ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 134945948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).