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

C18H24F3NO3 — CID 67089317

IUPACtert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
SMILESC/C=C/[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H24F3NO3/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/h5-10,14-15,23H,11H2,1-4H3,(H,24,25)/b6-5+/t14-,15+/m0/s1
InChIKeyNHZUAEQGVBIVSB-ICWYTKJFSA-N
MW359.39 g/mol
LogP4.50
Rot. Bonds5

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

tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (PubChem CID 67089317) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
PubChem CID67089317
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
SMILESC/C=C/[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H24F3NO3/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/h5-10,14-15,23H,11H2,1-4H3,(H,24,25)/b6-5+/t14-,15+/m0/s1
InChIKeyNHZUAEQGVBIVSB-ICWYTKJFSA-N
XLogP4.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (CID 67089317) is tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is C/C=C/[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-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The InChIKey is NHZUAEQGVBIVSB-ICWYTKJFSA-N. The full InChI is InChI=1S/C18H24F3NO3/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/h5-10,14-15,23H,11H2,1-4H3,(H,24,25)/b6-5+/t14-,15+/m0/s1.
What are the key properties of tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid has a molecular weight of 359.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is sourced from PubChem (CID 67089317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).