tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate

C13H23NO2 — CID 11117721

IUPACtert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate
SMILESC/C=C1\CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H23NO2/c1-6-11-7-8-14(9-10(11)2)12(15)16-13(3,4)5/h6,10H,7-9H2,1-5H3/b11-6+
InChIKeyBGXCFMJTAZUCDM-IZZDOVSWSA-N
MW225.33 g/mol
LogP3.21
Rot. Bonds

About tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate

tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate (PubChem CID 11117721) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate
PubChem CID11117721
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate
SMILESC/C=C1\CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H23NO2/c1-6-11-7-8-14(9-10(11)2)12(15)16-13(3,4)5/h6,10H,7-9H2,1-5H3/b11-6+
InChIKeyBGXCFMJTAZUCDM-IZZDOVSWSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.21
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 (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate (CID 11117721) is tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate is C/C=C1\CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate?
The InChIKey is BGXCFMJTAZUCDM-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-11-7-8-14(9-10(11)2)12(15)16-13(3,4)5/h6,10H,7-9H2,1-5H3/b11-6+.
What are the key properties of tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate?
tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-ethylidene-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11117721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).