tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate

C13H22FNO2 — CID 134956364

IUPACtert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/CF)CC1
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyGBTOABPFFWSDPD-SNAWJCMRSA-N
MW243.32 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate (PubChem CID 134956364) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
PubChem CID134956364
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/CF)CC1
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyGBTOABPFFWSDPD-SNAWJCMRSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.16
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-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate (CID 134956364) is tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/CF)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is GBTOABPFFWSDPD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h4-5,11H,6-10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 134956364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).