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

C13H17F2NO3 — CID 82351608

IUPACmethyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
SMILESCOC(=O)CC(Cc1ccc(F)c(F)c1)NCCO
InChIInChI=1S/C13H17F2NO3/c1-19-13(18)8-10(16-4-5-17)6-9-2-3-11(14)12(15)7-9/h2-3,7,10,16-17H,4-6,8H2,1H3
InChIKeyRTXSOKJSKNZEAF-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.02
Rot. Bonds7

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

methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate (PubChem CID 82351608) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
PubChem CID82351608
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
SMILESCOC(=O)CC(Cc1ccc(F)c(F)c1)NCCO
InChIInChI=1S/C13H17F2NO3/c1-19-13(18)8-10(16-4-5-17)6-9-2-3-11(14)12(15)7-9/h2-3,7,10,16-17H,4-6,8H2,1H3
InChIKeyRTXSOKJSKNZEAF-UHFFFAOYSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
CID 82351427
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
methyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-phenylbutanoate
CID 82351193
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl 4-(3,4-dimethoxyphenyl)-3-(ethylamino)butanoate
CID 82351429
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate (CID 82351608) is methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate is COC(=O)CC(Cc1ccc(F)c(F)c1)NCCO.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate?
The InChIKey is RTXSOKJSKNZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-19-13(18)8-10(16-4-5-17)6-9-2-3-11(14)12(15)7-9/h2-3,7,10,16-17H,4-6,8H2,1H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate?
methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate has a molecular weight of 273.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate is sourced from PubChem (CID 82351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).