ethyl (3S)-4,4-difluoro-3-hydroxypentanoate

C7H12F2O3 — CID 122595250

IUPACethyl (3S)-4,4-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)C(C)(F)F
InChIInChI=1S/C7H12F2O3/c1-3-12-6(11)4-5(10)7(2,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyRWXMLZJUHLKNHX-YFKPBYRVSA-N
MW182.17 g/mol
LogP0.96
Rot. Bonds4

About ethyl (3S)-4,4-difluoro-3-hydroxypentanoate

ethyl (3S)-4,4-difluoro-3-hydroxypentanoate (PubChem CID 122595250) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl (3S)-4,4-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3S)-4,4-difluoro-3-hydroxypentanoate
PubChem CID122595250
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Nameethyl (3S)-4,4-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)C(C)(F)F
InChIInChI=1S/C7H12F2O3/c1-3-12-6(11)4-5(10)7(2,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyRWXMLZJUHLKNHX-YFKPBYRVSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 22481559
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 4-hydroxy-6,6-dimethylheptanoate
CID 62966009

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4-difluoro-3-hydroxypentanoate?
The IUPAC name of ethyl (3S)-4,4-difluoro-3-hydroxypentanoate (CID 122595250) is ethyl (3S)-4,4-difluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3S)-4,4-difluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl (3S)-4,4-difluoro-3-hydroxypentanoate is CCOC(=O)C[C@H](O)C(C)(F)F.
What is the InChIKey of ethyl (3S)-4,4-difluoro-3-hydroxypentanoate?
The InChIKey is RWXMLZJUHLKNHX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-3-12-6(11)4-5(10)7(2,8)9/h5,10H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of ethyl (3S)-4,4-difluoro-3-hydroxypentanoate?
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate has a molecular weight of 182.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 122595250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).