tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate

C16H24F2N2O3 — CID 162573002

IUPACtert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate
SMILESC=CC(C#N)C(C)OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C16H24F2N2O3/c1-6-12(9-19)11(2)22-13-7-8-20(10-16(13,17)18)14(21)23-15(3,4)5/h6,11-13H,1,7-8,10H2,2-5H3
InChIKeyTZDPKUZFDCFNNT-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162573002) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate
PubChem CID162573002
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate
SMILESC=CC(C#N)C(C)OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C16H24F2N2O3/c1-6-12(9-19)11(2)22-13-7-8-20(10-16(13,17)18)14(21)23-15(3,4)5/h6,11-13H,1,7-8,10H2,2-5H3
InChIKeyTZDPKUZFDCFNNT-UHFFFAOYSA-N
XLogP3.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3,4-dihydroxy-3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 171843084
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate (CID 162573002) is tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate is C=CC(C#N)C(C)OC1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is TZDPKUZFDCFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-6-12(9-19)11(2)22-13-7-8-20(10-16(13,17)18)14(21)23-15(3,4)5/h6,11-13H,1,7-8,10H2,2-5H3.
What are the key properties of tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162573002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).