methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate

C16H19FO4 — CID 134957311

IUPACmethyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H19FO4/c1-9(2)13(10-4-6-11(17)7-5-10)12-8-21-16(19)14(12)15(18)20-3/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyAKEGBCGIFORQBV-RDBSUJKOSA-N
MW294.32 g/mol
LogP2.53
Rot. Bonds4

About methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate

methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate (PubChem CID 134957311) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate
PubChem CID134957311
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Namemethyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H19FO4/c1-9(2)13(10-4-6-11(17)7-5-10)12-8-21-16(19)14(12)15(18)20-3/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyAKEGBCGIFORQBV-RDBSUJKOSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.53
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

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CID 246929
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Diethyl phenylmalonate
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CID 5150250
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
3-Benzyloxolan-2-one
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Ethyl 3-phenylheptanoate
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Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011497
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate (CID 134957311) is methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C(=O)OC[C@@H]1[C@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate?
The InChIKey is AKEGBCGIFORQBV-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H19FO4/c1-9(2)13(10-4-6-11(17)7-5-10)12-8-21-16(19)14(12)15(18)20-3/h4-7,9,12-14H,8H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate?
methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 134957311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).