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

C16H16ClF5O3 — CID 159086042

IUPACmethyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1cc(Cl)c(F)c(F)c1C
InChIInChI=1S/C16H16ClF5O3/c1-6-8(5-9(17)12(19)11(6)18)10-7(2)15(3,16(20,21)22)25-13(10)14(23)24-4/h5,7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1
InChIKeyXHXOAMGAPIVFSW-ARRXHYNKSA-N
MW386.74 g/mol
LogP4.54
Rot. Bonds2

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

methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 159086042) has the molecular formula C16H16ClF5O3 and a molecular weight of 386.74 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID159086042
Molecular FormulaC16H16ClF5O3
Molecular Weight386.74 g/mol
Exact Mass386.07
IUPAC Namemethyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1cc(Cl)c(F)c(F)c1C
InChIInChI=1S/C16H16ClF5O3/c1-6-8(5-9(17)12(19)11(6)18)10-7(2)15(3,16(20,21)22)25-13(10)14(23)24-4/h5,7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1
InChIKeyXHXOAMGAPIVFSW-ARRXHYNKSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.74
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175556550
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175542270
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928
4-[[(2S,3R,4R,5S)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047000
ethyl 3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 176914537
(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 172526801
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159084
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750332
3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175806331
(2R,3S,4S,5R)-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211493
4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
CID 169047039

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 159086042) is methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-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]1c1cc(Cl)c(F)c(F)c1C.
What is the InChIKey of methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is XHXOAMGAPIVFSW-ARRXHYNKSA-N. The full InChI is InChI=1S/C16H16ClF5O3/c1-6-8(5-9(17)12(19)11(6)18)10-7(2)15(3,16(20,21)22)25-13(10)14(23)24-4/h5,7,10,13H,1-4H3/t7-,10-,13-,15+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 386.74 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 159086042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).