methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate

C13H17F2NO4 — CID 82349423

IUPACmethyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
SMILESCOC(=O)CC(NCCO)C(O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-20-12(18)7-11(16-4-5-17)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16-17,19H,4-5,7H2,1H3
InChIKeyYPHWLDGLDOEFTK-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.51
Rot. Bonds7

About methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate

methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate (PubChem CID 82349423) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
PubChem CID82349423
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Namemethyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
SMILESCOC(=O)CC(NCCO)C(O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-20-12(18)7-11(16-4-5-17)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16-17,19H,4-5,7H2,1H3
InChIKeyYPHWLDGLDOEFTK-UHFFFAOYSA-N
XLogP0.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
CID 82349399
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
CID 82349409
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
1-(2,5-difluorophenyl)-2-(2-methoxyethylamino)propan-1-ol
CID 82316157
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
CID 140922985
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate?
The IUPAC name of methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate (CID 82349423) is methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate is COC(=O)CC(NCCO)C(O)c1cc(F)ccc1F.
What is the InChIKey of methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate?
The InChIKey is YPHWLDGLDOEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-20-12(18)7-11(16-4-5-17)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16-17,19H,4-5,7H2,1H3.
What are the key properties of methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate?
methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate has a molecular weight of 289.28 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate is sourced from PubChem (CID 82349423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).