methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

C16H17F5O4 — CID 156750128

IUPACmethyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC
InChIInChI=1S/C16H17F5O4/c1-7-10(8-5-6-9(17)11(18)12(8)23-3)13(14(22)24-4)25-15(7,2)16(19,20)21/h5-7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1
InChIKeyUEFSQYNOEOPPSE-ARRXHYNKSA-N
MW368.30 g/mol
LogP3.59
Rot. Bonds3

About methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 156750128) has the molecular formula C16H17F5O4 and a molecular weight of 368.30 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID156750128
Molecular FormulaC16H17F5O4
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Namemethyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC
InChIInChI=1S/C16H17F5O4/c1-7-10(8-5-6-9(17)11(18)12(8)23-3)13(14(22)24-4)25-15(7,2)16(19,20)21/h5-7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1
InChIKeyUEFSQYNOEOPPSE-ARRXHYNKSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 156750128) is methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is COC(=O)[C@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OC.
What is the InChIKey of methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is UEFSQYNOEOPPSE-ARRXHYNKSA-N. The full InChI is InChI=1S/C16H17F5O4/c1-7-10(8-5-6-9(17)11(18)12(8)23-3)13(14(22)24-4)25-15(7,2)16(19,20)21/h5-7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 156750128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).