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

C15H20F3NO3 — CID 67065474

IUPACtert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)11(9-20)8-10-6-4-5-7-12(10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyMUPGIYIRTDNNOR-NSHDSACASA-N
MW319.32 g/mol
LogP3.39
Rot. Bonds4

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

tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 67065474) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
PubChem CID67065474
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)11(9-20)8-10-6-4-5-7-12(10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyMUPGIYIRTDNNOR-NSHDSACASA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (CID 67065474) is tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CO)Cc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The InChIKey is MUPGIYIRTDNNOR-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)11(9-20)8-10-6-4-5-7-12(10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 67065474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).