tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate

C17H25NO2S — CID 67755781

IUPACtert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
SMILESC=CC(c1cccs1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2S/c1-5-13(15-10-8-12-21-15)14-9-6-7-11-18(14)16(19)20-17(2,3)4/h5,8,10,12-14H,1,6-7,9,11H2,2-4H3
InChIKeyDMTYYBCCMYXNJH-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate

tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate (PubChem CID 67755781) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
PubChem CID67755781
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
SMILESC=CC(c1cccs1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2S/c1-5-13(15-10-8-12-21-15)14-9-6-7-11-18(14)16(19)20-17(2,3)4/h5,8,10,12-14H,1,6-7,9,11H2,2-4H3
InChIKeyDMTYYBCCMYXNJH-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate (CID 67755781) is tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate is C=CC(c1cccs1)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The InChIKey is DMTYYBCCMYXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-5-13(15-10-8-12-21-15)14-9-6-7-11-18(14)16(19)20-17(2,3)4/h5,8,10,12-14H,1,6-7,9,11H2,2-4H3.
What are the key properties of tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 67755781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).