tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate

C13H17F2NO2 — CID 155971124

IUPACtert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-11(17)7-10(16)12-8(14)5-4-6-9(12)15/h4-6,10H,7,16H2,1-3H3/t10-/m0/s1
InChIKeyWFRIKPCQPXEPJS-JTQLQIEISA-N
MW257.28 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate

tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate (PubChem CID 155971124) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
PubChem CID155971124
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nametert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-11(17)7-10(16)12-8(14)5-4-6-9(12)15/h4-6,10H,7,16H2,1-3H3/t10-/m0/s1
InChIKeyWFRIKPCQPXEPJS-JTQLQIEISA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013396
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate (CID 155971124) is tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate is CC(C)(C)OC(=O)C[C@H](N)c1c(F)cccc1F.
What is the InChIKey of tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate?
The InChIKey is WFRIKPCQPXEPJS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,3)18-11(17)7-10(16)12-8(14)5-4-6-9(12)15/h4-6,10H,7,16H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate?
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate is sourced from PubChem (CID 155971124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).