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

C14H22F3NO3 — CID 123144173

IUPACtert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C=CCC(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
InChIKeyGCCDLJLQRNOCKG-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.26
Rot. Bonds2

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

tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate (PubChem CID 123144173) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
PubChem CID123144173
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nametert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C=CCC(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
InChIKeyGCCDLJLQRNOCKG-UHFFFAOYSA-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'}

Analyze tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
CID 134956364
Tert-butyl 4-hydroxy-4-vinylpiperidine-1-carboxylate
CID 12148215
tert-Butyl 4-[(1E)-3-hydroxyprop-1-en-1-yl]piperidine-1-carboxylate
CID 58128481
(E)-tert-butyl 4-(3,3-difluoroprop-1-enyl)-4-hydroxypiperidine-1-carboxylate
CID 90418922
(E)-tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
CID 90447581
(E)-tert-butyl 4-acetoxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
CID 90447582
1-[4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidin-1-yl]ethanone
CID 90447942
Tert-butyl 4-acetyloxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate
CID 123602656
Tert-butyl 4-(3,3-difluoroprop-1-enyl)-4-hydroxypiperidine-1-carboxylate
CID 124024693
1-Boc-4-((Z)-3,3,3-Trifluoro-1-propenyl)piperidine
CID 132542115
(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 138731987
4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid
CID 141414942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate (CID 123144173) is tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C=CCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
The InChIKey is GCCDLJLQRNOCKG-UHFFFAOYSA-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.
What are the key properties of tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-(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-(4,4,4-trifluorobut-1-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 123144173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).