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

C15H22F3NO4 — CID 146583181

IUPACtert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/CC(F)(F)F)(OC=O)CC1
InChIInChI=1S/C15H22F3NO4/c1-13(2,3)23-12(21)19-9-7-14(8-10-19,22-11-20)5-4-6-15(16,17)18/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyNHXVFUBELDRKBQ-SNAWJCMRSA-N
MW337.34 g/mol
LogP3.44
Rot. Bonds4

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

tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate (PubChem CID 146583181) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
PubChem CID146583181
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Nametert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/CC(F)(F)F)(OC=O)CC1
InChIInChI=1S/C15H22F3NO4/c1-13(2,3)23-12(21)19-9-7-14(8-10-19,22-11-20)5-4-6-15(16,17)18/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyNHXVFUBELDRKBQ-SNAWJCMRSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate (CID 146583181) is tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/CC(F)(F)F)(OC=O)CC1.
What is the InChIKey of tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
The InChIKey is NHXVFUBELDRKBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-13(2,3)23-12(21)19-9-7-14(8-10-19,22-11-20)5-4-6-15(16,17)18/h4-5,11H,6-10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 146583181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).