tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid

C18H26F3NO3 — CID 67089336

IUPACtert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
SMILESCCC[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22(16(24)25)17(2,3)4/h7-10,14-15,23H,5-6,11H2,1-4H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyUSNXKENUTGOZKI-LSDHHAIUSA-N
MW361.40 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid (PubChem CID 67089336) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
PubChem CID67089336
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Nametert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
SMILESCCC[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22(16(24)25)17(2,3)4/h7-10,14-15,23H,5-6,11H2,1-4H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyUSNXKENUTGOZKI-LSDHHAIUSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid (CID 67089336) is tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid is CCC[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid?
The InChIKey is USNXKENUTGOZKI-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26F3NO3/c1-5-6-14(12-7-9-13(10-8-12)18(19,20)21)15(11-23)22(16(24)25)17(2,3)4/h7-10,14-15,23H,5-6,11H2,1-4H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid has a molecular weight of 361.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid is sourced from PubChem (CID 67089336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).