methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate

C10H10F3NO2 — CID 171241363

IUPACmethyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-16-8(15)4-7(14)9-5(11)2-3-6(12)10(9)13/h2-3,7H,4,14H2,1H3/t7-/m0/s1
InChIKeyUVDPTKQBOMDLLN-ZETCQYMHSA-N
MW233.19 g/mol
LogP1.67
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate

methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate (PubChem CID 171241363) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
PubChem CID171241363
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namemethyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-16-8(15)4-7(14)9-5(11)2-3-6(12)10(9)13/h2-3,7H,4,14H2,1H3/t7-/m0/s1
InChIKeyUVDPTKQBOMDLLN-ZETCQYMHSA-N
XLogP1.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
CID 171257703
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate (CID 171241363) is methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate is COC(=O)C[C@H](N)c1c(F)ccc(F)c1F.
What is the InChIKey of methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate?
The InChIKey is UVDPTKQBOMDLLN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-8(15)4-7(14)9-5(11)2-3-6(12)10(9)13/h2-3,7H,4,14H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate?
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate has a molecular weight of 233.19 g/mol, XLogP of 1.67, 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-(2,3,6-trifluorophenyl)propanoate is sourced from PubChem (CID 171241363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).