tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate

C14H22F3NO3 — CID 90447581

IUPACtert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-7-13(20,8-10-18)5-4-6-14(15,16)17/h4-5,20H,6-10H2,1-3H3/b5-4+
InChIKeyGCCDLJLQRNOCKG-SNAWJCMRSA-N
MW309.33 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate (PubChem CID 90447581) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
PubChem CID90447581
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nametert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-7-13(20,8-10-18)5-4-6-14(15,16)17/h4-5,20H,6-10H2,1-3H3/b5-4+
InChIKeyGCCDLJLQRNOCKG-SNAWJCMRSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate (CID 90447581) is tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(/C=C/CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The InChIKey is GCCDLJLQRNOCKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-7-13(20,8-10-18)5-4-6-14(15,16)17/h4-5,20H,6-10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 3.26, 2 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-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 90447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).