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

C13H22N2O3 — CID 67072723

IUPACbutyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=O)C(=CN(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-4-5-8-18-13(17)15-7-6-12(16)11(10-15)9-14(2)3/h9H,4-8,10H2,1-3H3
InChIKeyQURDQYBCBUNRLX-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.64
Rot. Bonds4

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

butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (PubChem CID 67072723) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
PubChem CID67072723
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namebutyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(=O)C(=CN(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-4-5-8-18-13(17)15-7-6-12(16)11(10-15)9-14(2)3/h9H,4-8,10H2,1-3H3
InChIKeyQURDQYBCBUNRLX-UHFFFAOYSA-N
XLogP1.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The IUPAC name of butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate (CID 67072723) is butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is CCCCOC(=O)N1CCC(=O)C(=CN(C)C)C1.
What is the InChIKey of butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
The InChIKey is QURDQYBCBUNRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-8-18-13(17)15-7-6-12(16)11(10-15)9-14(2)3/h9H,4-8,10H2,1-3H3.
What are the key properties of butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate?
butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 67072723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).