tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate

C13H20F3NO2 — CID 132542115

IUPACtert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4,7,10H,5-6,8-9H2,1-3H3/b7-4-
InChIKeyAHNQOGBXBXIWMN-DAXSKMNVSA-N
MW279.30 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate (PubChem CID 132542115) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate
PubChem CID132542115
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nametert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4,7,10H,5-6,8-9H2,1-3H3/b7-4-
InChIKeyAHNQOGBXBXIWMN-DAXSKMNVSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate (CID 132542115) is tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C\C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is AHNQOGBXBXIWMN-DAXSKMNVSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4,7,10H,5-6,8-9H2,1-3H3/b7-4-.
What are the key properties of tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3,3,3-trifluoroprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 132542115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).