ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate

C17H23F2NO5 — CID 14134880

IUPACethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C17H23F2NO5/c1-4-24-15(22)17(18,19)14(21)13(11(2)3)20-16(23)25-10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3,(H,20,23)
InChIKeyKODHUPALBSTVDF-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.50
Rot. Bonds8

About ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate

ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 14134880) has the molecular formula C17H23F2NO5 and a molecular weight of 359.37 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
PubChem CID14134880
Molecular FormulaC17H23F2NO5
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C17H23F2NO5/c1-4-24-15(22)17(18,19)14(21)13(11(2)3)20-16(23)25-10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3,(H,20,23)
InChIKeyKODHUPALBSTVDF-UHFFFAOYSA-N
XLogP2.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67105255
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate (CID 14134880) is ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)C(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is KODHUPALBSTVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO5/c1-4-24-15(22)17(18,19)14(21)13(11(2)3)20-16(23)25-10-12-8-6-5-7-9-12/h5-9,11,13-14,21H,4,10H2,1-3H3,(H,20,23).
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate?
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 359.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 14134880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).