ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate

C11H18N2O3 — CID 68704855

IUPACethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=O)/C(=C/N(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)13-6-5-10(14)9(8-13)7-12(2)3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyWSOZZGXLSIXFDZ-VQHVLOKHSA-N
MW226.28 g/mol
LogP0.86
Rot. Bonds2

About ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate

ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (PubChem CID 68704855) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
PubChem CID68704855
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=O)/C(=C/N(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)13-6-5-10(14)9(8-13)7-12(2)3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyWSOZZGXLSIXFDZ-VQHVLOKHSA-N
XLogP0.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.86
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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Related Compounds

butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 67072723
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
CID 167650468
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
CID 158438446
ethyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 71434528
tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride
CID 162246796
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
CID 159161794
ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 69037044
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
CID 171855014
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (CID 68704855) is ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is CCOC(=O)N1CCC(=O)/C(=C/N(C)C)C1.
What is the InChIKey of ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The InChIKey is WSOZZGXLSIXFDZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-16-11(15)13-6-5-10(14)9(8-13)7-12(2)3/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 68704855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).