tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C16H22F3NO3 — CID 67089261

IUPACtert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](O)C(Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13?/m1/s1
InChIKeyXHLHCCSIQNDQCG-VUUHIHSGSA-N
MW333.35 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67089261) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67089261
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](O)C(Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13?/m1/s1
InChIKeyXHLHCCSIQNDQCG-VUUHIHSGSA-N
XLogP3.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67089261) is tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is C[C@@H](O)C(Cc1ccc(C(F)(F)F)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is XHLHCCSIQNDQCG-VUUHIHSGSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-10(21)13(20(14(22)23)15(2,3)4)9-11-5-7-12(8-6-11)16(17,18)19/h5-8,10,13,21H,9H2,1-4H3,(H,22,23)/t10-,13?/m1/s1.
What are the key properties of tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 333.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67089261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).