tert-butyl 2,2-difluoro-3-hydroxypentanoate

C9H16F2O3 — CID 58239498

IUPACtert-butyl 2,2-difluoro-3-hydroxypentanoate
SMILESCCC(O)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16F2O3/c1-5-6(12)9(10,11)7(13)14-8(2,3)4/h6,12H,5H2,1-4H3
InChIKeyBHMZQORARLZZHU-UHFFFAOYSA-N
MW210.22 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl 2,2-difluoro-3-hydroxypentanoate

tert-butyl 2,2-difluoro-3-hydroxypentanoate (PubChem CID 58239498) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-3-hydroxypentanoate
PubChem CID58239498
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Nametert-butyl 2,2-difluoro-3-hydroxypentanoate
SMILESCCC(O)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16F2O3/c1-5-6(12)9(10,11)7(13)14-8(2,3)4/h6,12H,5H2,1-4H3
InChIKeyBHMZQORARLZZHU-UHFFFAOYSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89164674
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
ethyl 2,2-difluoro-3-hydroxy-5-(2-methoxypropan-2-yloxy)pentanoate
CID 143620723
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-3-hydroxypentanoate?
The IUPAC name of tert-butyl 2,2-difluoro-3-hydroxypentanoate (CID 58239498) is tert-butyl 2,2-difluoro-3-hydroxypentanoate.
What is the SMILES notation for tert-butyl 2,2-difluoro-3-hydroxypentanoate?
The canonical SMILES for tert-butyl 2,2-difluoro-3-hydroxypentanoate is CCC(O)C(F)(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-difluoro-3-hydroxypentanoate?
The InChIKey is BHMZQORARLZZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-5-6(12)9(10,11)7(13)14-8(2,3)4/h6,12H,5H2,1-4H3.
What are the key properties of tert-butyl 2,2-difluoro-3-hydroxypentanoate?
tert-butyl 2,2-difluoro-3-hydroxypentanoate has a molecular weight of 210.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 58239498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).