(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C17H20F4O4 — CID 166159084

IUPAC(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCCOc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1C
InChIInChI=1S/C17H20F4O4/c1-5-24-13-8(2)11(18)7-6-10(13)12-9(3)16(4,17(19,20)21)25-14(12)15(22)23/h6-7,9,12,14H,5H2,1-4H3,(H,22,23)/t9-,12-,14+,16+/m0/s1
InChIKeyIWZUCLBAGKQRMI-SFZBDCOOSA-N
MW364.34 g/mol
LogP4.06
Rot. Bonds4

About (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 166159084) has the molecular formula C17H20F4O4 and a molecular weight of 364.34 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID166159084
Molecular FormulaC17H20F4O4
Molecular Weight364.34 g/mol
Exact Mass364.13
IUPAC Name(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCCOc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1C
InChIInChI=1S/C17H20F4O4/c1-5-24-13-8(2)11(18)7-6-10(13)12-9(3)16(4,17(19,20)21)25-14(12)15(22)23/h6-7,9,12,14H,5H2,1-4H3,(H,22,23)/t9-,12-,14+,16+/m0/s1
InChIKeyIWZUCLBAGKQRMI-SFZBDCOOSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 172526801
(2R,3S,4S,5R)-3-[2-[deuterio(difluoro)methoxy]-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 178075896
(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159691
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750332
(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160813
4-[[(2S,3R,4R,5S)-3-[4-fluoro-2-(2-methoxyethoxy)-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-2-carboxamide
CID 167221156
(2R,3S,4S,5R)-3-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 171478534
4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046952
4-[(2R,3R,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046644
4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535697
(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211540

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 166159084) is (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is CCOc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1C.
What is the InChIKey of (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is IWZUCLBAGKQRMI-SFZBDCOOSA-N. The full InChI is InChI=1S/C17H20F4O4/c1-5-24-13-8(2)11(18)7-6-10(13)12-9(3)16(4,17(19,20)21)25-14(12)15(22)23/h6-7,9,12,14H,5H2,1-4H3,(H,22,23)/t9-,12-,14+,16+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 364.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 166159084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).