tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate

C20H32N2O3 — CID 123637861

IUPACtert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate
SMILESC=CC(=CC)C(=CN(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O3/c1-8-15(9-2)17(14-21(6)7)18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5/h8-9,14,16H,1,10-13H2,2-7H3
InChIKeyOJKNRPSJLJNEKP-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate

tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate (PubChem CID 123637861) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate
PubChem CID123637861
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate
SMILESC=CC(=CC)C(=CN(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O3/c1-8-15(9-2)17(14-21(6)7)18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5/h8-9,14,16H,1,10-13H2,2-7H3
InChIKeyOJKNRPSJLJNEKP-UHFFFAOYSA-N
XLogP3.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate (CID 123637861) is tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate is C=CC(=CC)C(=CN(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate?
The InChIKey is OJKNRPSJLJNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-8-15(9-2)17(14-21(6)7)18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5/h8-9,14,16H,1,10-13H2,2-7H3.
What are the key properties of tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylaminomethylidene)-3-ethenylpent-3-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 123637861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).