tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate

C22H23FO4 — CID 166440073

IUPACtert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@H](F)c2ccccc2)OC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H23FO4/c1-21(2,3)27-20(25)22(19(23)16-12-8-5-9-13-16)17(14-18(24)26-22)15-10-6-4-7-11-15/h4-13,17,19H,14H2,1-3H3/t17-,19+,22-/m0/s1
InChIKeyWLDIMLLCVZIGFQ-KPLVRAHFSA-N
MW370.42 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate

tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate (PubChem CID 166440073) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate
PubChem CID166440073
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@H](F)c2ccccc2)OC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H23FO4/c1-21(2,3)27-20(25)22(19(23)16-12-8-5-9-13-16)17(14-18(24)26-22)15-10-6-4-7-11-15/h4-13,17,19H,14H2,1-3H3/t17-,19+,22-/m0/s1
InChIKeyWLDIMLLCVZIGFQ-KPLVRAHFSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S)-2-[(1R)-1-fluoroethyl]-5-oxo-3-phenyloxolane-2-carboxylate
CID 134951567
2-Oxooxolan-3-yl 2,2-diphenylacetate
CID 3920967
ethyl (2S,3S)-5-oxo-2,3-diphenyloxolane-2-carboxylate
CID 121320867
2-[(4-Fluorophenyl)methyl]-5-oxooxolane-2-carboxylic acid
CID 9813474
(4,4-Dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate
CID 13423273
Benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate
CID 22500947
2-[(3-Fluorophenyl)methyl]-5-oxooxolane-2-carboxylic acid
CID 22500949
(5R)-5-acetyl-3-(4-cyclohexyl-3-fluorophenyl)oxolan-2-one
CID 60018011
Methyl 5-[(4-fluorophenyl)methyl]-4-oxaspiro[2.4]heptane-5-carboxylate
CID 67159889
Methyl-2-(2-fluorophenyl)-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate
CID 123963520
Tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate
CID 141209369
ethyl (2S,3S,4S,5R)-3-(3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156444602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate (CID 166440073) is tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate is CC(C)(C)OC(=O)[C@]1([C@H](F)c2ccccc2)OC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate?
The InChIKey is WLDIMLLCVZIGFQ-KPLVRAHFSA-N. The full InChI is InChI=1S/C22H23FO4/c1-21(2,3)27-20(25)22(19(23)16-12-8-5-9-13-16)17(14-18(24)26-22)15-10-6-4-7-11-15/h4-13,17,19H,14H2,1-3H3/t17-,19+,22-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate?
tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate is sourced from PubChem (CID 166440073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).