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

C19H17FO4 — CID 134956842

IUPACmethyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H17FO4/c1-23-18(21)17-15(11-24-19(17)22)16(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyJGAYUGARTDYXBI-IKGGRYGDSA-N
MW328.34 g/mol
LogP2.92
Rot. Bonds4

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

methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate (PubChem CID 134956842) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
PubChem CID134956842
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Namemethyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H17FO4/c1-23-18(21)17-15(11-24-19(17)22)16(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyJGAYUGARTDYXBI-IKGGRYGDSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.92
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 (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
CID 177490164
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
ethyl (3S,4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 22874332
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
ethene;1-fluoro-4-(1-phenylethyl)benzene
CID 144850475
methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
N-[(4-fluorophenyl)-phenylmethyl]-2-methoxyacetamide
CID 47161833
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate (CID 134956842) is methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is JGAYUGARTDYXBI-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H17FO4/c1-23-18(21)17-15(11-24-19(17)22)16(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate?
methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 2.92, 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-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 134956842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).