tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate

C14H23NO2 — CID 11955054

IUPACtert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate
SMILESC=C/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO2/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4/h5-7,12H,1,8-11H2,2-4H3/b7-6+
InChIKeyOSRVYHUYPPXFSE-VOTSOKGWSA-N
MW237.34 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate

tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate (PubChem CID 11955054) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate
PubChem CID11955054
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate
SMILESC=C/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO2/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4/h5-7,12H,1,8-11H2,2-4H3/b7-6+
InChIKeyOSRVYHUYPPXFSE-VOTSOKGWSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate (CID 11955054) is tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate is C=C/C=C/C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate?
The InChIKey is OSRVYHUYPPXFSE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4/h5-7,12H,1,8-11H2,2-4H3/b7-6+.
What are the key properties of tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate?
tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1E)-buta-1,3-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 11955054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).