tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate

C17H20F13NO3 — CID 164668172

IUPACtert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H20F13NO3/c1-10(2,3)34-9(32)31-6-4-11(33,5-7-31)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h33H,4-8H2,1-3H3
InChIKeyRHZBHTQWVIXQPM-UHFFFAOYSA-N
MW533.33 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate (PubChem CID 164668172) has the molecular formula C17H20F13NO3 and a molecular weight of 533.33 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate
PubChem CID164668172
Molecular FormulaC17H20F13NO3
Molecular Weight533.33 g/mol
Exact Mass533.12
IUPAC Nametert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H20F13NO3/c1-10(2,3)34-9(32)31-6-4-11(33,5-7-31)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h33H,4-8H2,1-3H3
InChIKeyRHZBHTQWVIXQPM-UHFFFAOYSA-N
XLogP5.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.33
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate (CID 164668172) is tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate?
The InChIKey is RHZBHTQWVIXQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F13NO3/c1-10(2,3)34-9(32)31-6-4-11(33,5-7-31)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h33H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate has a molecular weight of 533.33 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate is sourced from PubChem (CID 164668172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).