methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C13H11FO4 — CID 132506052

IUPACmethyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(F)cc1
InChIInChI=1S/C13H11FO4/c1-17-11(15)13-9(6-18-12(13)16)10(13)7-2-4-8(14)5-3-7/h2-5,9-10H,6H2,1H3/t9-,10-,13-/m1/s1
InChIKeyWOOAMGCIVQIZPD-GIPNMCIBSA-N
MW250.22 g/mol
LogP1.26
Rot. Bonds2

About methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 132506052) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID132506052
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Namemethyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(F)cc1
InChIInChI=1S/C13H11FO4/c1-17-11(15)13-9(6-18-12(13)16)10(13)7-2-4-8(14)5-3-7/h2-5,9-10H,6H2,1H3/t9-,10-,13-/m1/s1
InChIKeyWOOAMGCIVQIZPD-GIPNMCIBSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 177491975
(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 122391970
methyl (2R,4S,5S)-2,5-bis(4-fluorophenyl)-4-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
CID 11234610
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl 2-[5-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945837
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
methyl (1R,3S,3aR,6aS)-1-(4-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7399991
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
CID 675391
(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate
CID 7813744
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
CID 42544161
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 132506052) is methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(F)cc1.
What is the InChIKey of methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is WOOAMGCIVQIZPD-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H11FO4/c1-17-11(15)13-9(6-18-12(13)16)10(13)7-2-4-8(14)5-3-7/h2-5,9-10H,6H2,1H3/t9-,10-,13-/m1/s1.
What are the key properties of methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 132506052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).