methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate

C13H17F2NO2 — CID 129402328

IUPACmethyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate
SMILESCC[C@@H](NCCc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO2/c1-3-12(13(17)18-2)16-7-6-9-8-10(14)4-5-11(9)15/h4-5,8,12,16H,3,6-7H2,1-2H3/t12-/m1/s1
InChIKeyOXYSFGXQZWFGON-GFCCVEGCSA-N
MW257.28 g/mol
LogP2.05
Rot. Bonds6

About methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate

methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate (PubChem CID 129402328) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate
PubChem CID129402328
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate
SMILESCC[C@@H](NCCc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO2/c1-3-12(13(17)18-2)16-7-6-9-8-10(14)4-5-11(9)15/h4-5,8,12,16H,3,6-7H2,1-2H3/t12-/m1/s1
InChIKeyOXYSFGXQZWFGON-GFCCVEGCSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
N-[2-(2,5-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 115726285
2-(2,5-difluorophenyl)ethylurea
CID 115168493
N-[2-(2,5-difluorophenyl)ethyl]pentan-2-amine
CID 115726286
2-[2-(2,5-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115137699
2-amino-N-[2-(2,5-difluorophenyl)ethyl]acetamide
CID 82492756
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
1-amino-N-[2-(2,5-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189941
4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one
CID 115235909
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate?
The IUPAC name of methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate (CID 129402328) is methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate?
The canonical SMILES for methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate is CC[C@@H](NCCc1cc(F)ccc1F)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate?
The InChIKey is OXYSFGXQZWFGON-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-12(13(17)18-2)16-7-6-9-8-10(14)4-5-11(9)15/h4-5,8,12,16H,3,6-7H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate?
methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate has a molecular weight of 257.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate is sourced from PubChem (CID 129402328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).