methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate

C7H10F2O3 — CID 99985992

IUPACmethyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCO[C@@H]1C(F)F
InChIInChI=1S/C7H10F2O3/c1-11-7(10)4-2-3-12-5(4)6(8)9/h4-6H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyBEGLURATSGTIAO-UHNVWZDZSA-N
MW180.15 g/mol
LogP0.83
Rot. Bonds2

About methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate

methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate (PubChem CID 99985992) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate
PubChem CID99985992
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Namemethyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCO[C@@H]1C(F)F
InChIInChI=1S/C7H10F2O3/c1-11-7(10)4-2-3-12-5(4)6(8)9/h4-6H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyBEGLURATSGTIAO-UHNVWZDZSA-N
XLogP0.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-tri(propan-2-yl)silyloxolane-3-carboxylate
CID 102532562
methyl (2R,3R)-2-tricyclohexylsilyloxolane-3-carboxylate
CID 102532565
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (2R,4R)-4-fluorooxane-2-carboxylate
CID 45090783
methyl (2R,3S)-3-methyloxolane-2-carboxylate
CID 131847229
methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
CID 129413287
methyl 4-(methylamino)oxane-3-carboxylate
CID 83846285
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl 4-hydroxyoxane-3-carboxylate
CID 82596115
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate (CID 99985992) is methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate is COC(=O)[C@@H]1CCO[C@@H]1C(F)F.
What is the InChIKey of methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate?
The InChIKey is BEGLURATSGTIAO-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-11-7(10)4-2-3-12-5(4)6(8)9/h4-6H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate?
methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate has a molecular weight of 180.15 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(difluoromethyl)oxolane-3-carboxylate is sourced from PubChem (CID 99985992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).