tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate

C11H21F3N2O3 — CID 92982229

IUPACtert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](N)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H21F3N2O3/c1-10(2,3)19-9(18)16-6-4-5-7(15)8(17)11(12,13)14/h7-8,17H,4-6,15H2,1-3H3,(H,16,18)/t7-,8-/m0/s1
InChIKeyUHEFDJGMLCIEND-YUMQZZPRSA-N
MW286.29 g/mol
LogP1.54
Rot. Bonds5

About tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate

tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate (PubChem CID 92982229) has the molecular formula C11H21F3N2O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate
PubChem CID92982229
Molecular FormulaC11H21F3N2O3
Molecular Weight286.29 g/mol
Exact Mass286.15
IUPAC Nametert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](N)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H21F3N2O3/c1-10(2,3)19-9(18)16-6-4-5-7(15)8(17)11(12,13)14/h7-8,17H,4-6,15H2,1-3H3,(H,16,18)/t7-,8-/m0/s1
InChIKeyUHEFDJGMLCIEND-YUMQZZPRSA-N
XLogP1.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
[(1R)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] formate
CID 176804186
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate (CID 92982229) is tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](N)[C@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate?
The InChIKey is UHEFDJGMLCIEND-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21F3N2O3/c1-10(2,3)19-9(18)16-6-4-5-7(15)8(17)11(12,13)14/h7-8,17H,4-6,15H2,1-3H3,(H,16,18)/t7-,8-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate?
tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate has a molecular weight of 286.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate is sourced from PubChem (CID 92982229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).