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

C12H19NO3 — CID 23000815

IUPACtert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate
SMILESC/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H19NO3/c1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4/h5H,6-8H2,1-4H3/b9-5+
InChIKeyMJIKIYZXUTXUMS-WEVVVXLNSA-N
MW225.29 g/mol
LogP2.14
Rot. Bonds

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

tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate (PubChem CID 23000815) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate
PubChem CID23000815
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate
SMILESC/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H19NO3/c1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4/h5H,6-8H2,1-4H3/b9-5+
InChIKeyMJIKIYZXUTXUMS-WEVVVXLNSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate (CID 23000815) is tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate is C/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate?
The InChIKey is MJIKIYZXUTXUMS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9-8-13(7-6-10(9)14)11(15)16-12(2,3)4/h5H,6-8H2,1-4H3/b9-5+.
What are the key properties of tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate?
tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-ethylidene-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 23000815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).