ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate

C9H17F2NO3 — CID 14503329

IUPACethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)C(N)C(C)C
InChIInChI=1S/C9H17F2NO3/c1-4-15-8(14)9(10,11)7(13)6(12)5(2)3/h5-7,13H,4,12H2,1-3H3
InChIKeyRALRYUVUHZVBBX-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.53
Rot. Bonds5

About ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate

ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate (PubChem CID 14503329) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
PubChem CID14503329
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nameethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)C(N)C(C)C
InChIInChI=1S/C9H17F2NO3/c1-4-15-8(14)9(10,11)7(13)6(12)5(2)3/h5-7,13H,4,12H2,1-3H3
InChIKeyRALRYUVUHZVBBX-UHFFFAOYSA-N
XLogP0.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate (CID 14503329) is ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate is CCOC(=O)C(F)(F)C(O)C(N)C(C)C.
What is the InChIKey of ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is RALRYUVUHZVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-4-15-8(14)9(10,11)7(13)6(12)5(2)3/h5-7,13H,4,12H2,1-3H3.
What are the key properties of ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate?
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 225.23 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 14503329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).