3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one

C12H21F2NO3 — CID 106147139

IUPAC3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
SMILESCC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3
InChIKeyRESHVFQUSXLIDK-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.33
Rot. Bonds7

About 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one

3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one (PubChem CID 106147139) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
PubChem CID106147139
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one
SMILESCC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3
InChIKeyRESHVFQUSXLIDK-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3,3-Difluoro-2-hydroxypropyl)amino]methyl]-3,3-difluorooxolan-2-one
CID 105645364
3,3-Difluoro-5-[[(1-methylcyclohexyl)methylamino]methyl]oxolan-2-one
CID 105653540
3,3-Difluoro-5-[[3-(2-methylpropoxy)propylamino]methyl]oxolan-2-one
CID 105677335
3,3-Difluoro-5-[(2,2,3-trimethylbutylamino)methyl]oxolan-2-one
CID 105694025
3,3-Difluoro-5-[[(1-methylcyclopropyl)methylamino]methyl]oxolan-2-one
CID 105694382
5-[[(1-Ethylcyclopropyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105694717
3,3-Difluoro-5-[[(1-methylcyclobutyl)methylamino]methyl]oxolan-2-one
CID 105753071
5-[[(1-Ethylcyclobutyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105753674
5-[[(2,2-Dimethylcyclopropyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105754595
3,3-Difluoro-5-[[[1-(2-methoxyethyl)cyclopropyl]methylamino]methyl]oxolan-2-one
CID 105791039
3,3-Difluoro-5-[[(3-methyloxan-3-yl)amino]methyl]oxolan-2-one
CID 105796524
5-[[(1-Ethoxy-3-methylbutan-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 105807258

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one (CID 106147139) is 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one is CC(C)(CCCO)CNCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
The InChIKey is RESHVFQUSXLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,4-3-5-16)8-15-7-9-6-12(13,14)10(17)18-9/h9,15-16H,3-8H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one has a molecular weight of 265.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 106147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).