tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate

C13H22N2O3 — CID 22088592

IUPACtert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8-
InChIKeyYUSMZDVTEOAHDL-NTMALXAHSA-N
MW254.33 g/mol
LogP1.64
Rot. Bonds1

About tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate

tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (PubChem CID 22088592) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
PubChem CID22088592
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8-
InChIKeyYUSMZDVTEOAHDL-NTMALXAHSA-N
XLogP1.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (CID 22088592) is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The InChIKey is YUSMZDVTEOAHDL-NTMALXAHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8-.
What are the key properties of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 22088592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).