tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate

C18H26N2O4 — CID 138668902

IUPACtert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC=CC2=O)CC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-12-9-14(10-13-19)7-8-16(22)20-11-5-4-6-15(20)21/h4,6-8,14H,5,9-13H2,1-3H3/b8-7+
InChIKeySSJXZERJBFLXEC-BQYQJAHWSA-N
MW334.42 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 138668902) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID138668902
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC=CC2=O)CC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-12-9-14(10-13-19)7-8-16(22)20-11-5-4-6-15(20)21/h4,6-8,14H,5,9-13H2,1-3H3/b8-7+
InChIKeySSJXZERJBFLXEC-BQYQJAHWSA-N
XLogP2.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.50
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 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate (CID 138668902) is tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCC=CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is SSJXZERJBFLXEC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-12-9-14(10-13-19)7-8-16(22)20-11-5-4-6-15(20)21/h4,6-8,14H,5,9-13H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 138668902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).