tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate

C10H18F3NO2 — CID 153321767

IUPACtert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)6-4-5-7(14)10(11,12)13/h7H,4-6,14H2,1-3H3/t7-/m0/s1
InChIKeyVNZJZPIXEMSFKJ-ZETCQYMHSA-N
MW241.25 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate

tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321767) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321767
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)6-4-5-7(14)10(11,12)13/h7H,4-6,14H2,1-3H3/t7-/m0/s1
InChIKeyVNZJZPIXEMSFKJ-ZETCQYMHSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 5-amino-4,4-difluoropentanoate
CID 140025079
ethyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 152405664
methyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321758
methyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321759
propyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321760
tert-butyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321762
2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321763
2-methylpropyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321768
propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321771
propan-2-yl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321772
butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321773
ethyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321774

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate (CID 153321767) is tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate is CC(C)(C)OC(=O)CCC[C@H](N)C(F)(F)F.
What is the InChIKey of tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is VNZJZPIXEMSFKJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)6-4-5-7(14)10(11,12)13/h7H,4-6,14H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 241.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).