tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

C15H20F3NO3 — CID 66671627

IUPACtert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)12(8-9-20)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeySEJJXNAAXGBVCX-LBPRGKRZSA-N
MW319.32 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 66671627) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID66671627
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)12(8-9-20)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeySEJJXNAAXGBVCX-LBPRGKRZSA-N
XLogP3.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 66671627) is tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CCO)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is SEJJXNAAXGBVCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)12(8-9-20)10-6-4-5-7-11(10)15(16,17)18/h4-7,12,20H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 66671627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).