(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid

C7H9F3O5 — CID 159784262

IUPAC(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCOC1
InChIInChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7)/t4-;/m1./s1
InChIKeyNHTGMBXTNFPHMV-PGMHMLKASA-N
MW230.14 g/mol
LogP0.74
Rot. Bonds1

About (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159784262) has the molecular formula C7H9F3O5 and a molecular weight of 230.14 g/mol. Its IUPAC name is (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159784262
Molecular FormulaC7H9F3O5
Molecular Weight230.14 g/mol
Exact Mass230.04
IUPAC Name(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCOC1
InChIInChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7)/t4-;/m1./s1
InChIKeyNHTGMBXTNFPHMV-PGMHMLKASA-N
XLogP0.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxooxolane-3-carboxylic acid
CID 315162
(R)-Tetrahydro-3-furoic acid
CID 4661317
2-Oxooxolane-4-carboxylic acid
CID 11051676
3-(Hydroxymethyl)oxolan-2-one
CID 12664700
(3S)-oxolane-3-carboxylic acid
CID 40784874
3-Fluorooxolane-3-carboxylic acid
CID 84020609
4,4-Difluoro-3-methyloxolane-3-carboxylic acid
CID 105432884
Ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
CID 18987703
4-Fluorooxolane-3-carboxylic acid
CID 83478822
4,4-Difluorooxolane-3-carboxylic acid
CID 83479584
rac-(2R,3R)-2-(trifluoromethyl)oxolane-3-carboxylic acid
CID 124436631
rac-(3R,4R)-4-(trifluoromethyl)oxolane-3-carboxylic acid
CID 132398741

Frequently Asked Questions

What is the IUPAC name of (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159784262) is (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1CCOC1.
What is the InChIKey of (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NHTGMBXTNFPHMV-PGMHMLKASA-N. The full InChI is InChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7)/t4-;/m1./s1.
What are the key properties of (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 230.14 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159784262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).