methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate

C11H13F2NO2 — CID 171243019

IUPACmethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2/h3-4,8H,5,14H2,1-2H3/t8-/m0/s1
InChIKeyFMHNFGRUTFAVGX-QMMMGPOBSA-N
MW229.23 g/mol
LogP1.84
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate

methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate (PubChem CID 171243019) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
PubChem CID171243019
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2/h3-4,8H,5,14H2,1-2H3/t8-/m0/s1
InChIKeyFMHNFGRUTFAVGX-QMMMGPOBSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl (3R)-3-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55278233
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate (CID 171243019) is methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(C)c(F)c1F.
What is the InChIKey of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate?
The InChIKey is FMHNFGRUTFAVGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2/h3-4,8H,5,14H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate?
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate has a molecular weight of 229.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 171243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).