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

C19H28N2O4 — CID 138634871

IUPACtert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESC/C(=C/C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC=CC1=O
InChIInChI=1S/C19H28N2O4/c1-14(17(23)21-10-6-5-7-16(21)22)13-15-8-11-20(12-9-15)18(24)25-19(2,3)4/h5,7,13,15H,6,8-12H2,1-4H3/b14-13-
InChIKeyXQPHGLHTEDGEIT-YPKPFQOOSA-N
MW348.44 g/mol
LogP2.89
Rot. Bonds2

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

tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 138634871) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID138634871
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESC/C(=C/C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC=CC1=O
InChIInChI=1S/C19H28N2O4/c1-14(17(23)21-10-6-5-7-16(21)22)13-15-8-11-20(12-9-15)18(24)25-19(2,3)4/h5,7,13,15H,6,8-12H2,1-4H3/b14-13-
InChIKeyXQPHGLHTEDGEIT-YPKPFQOOSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.89
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-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate (CID 138634871) is tert-butyl 4-[(Z)-2-methyl-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-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate is C/C(=C/C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC=CC1=O.
What is the InChIKey of tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is XQPHGLHTEDGEIT-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14(17(23)21-10-6-5-7-16(21)22)13-15-8-11-20(12-9-15)18(24)25-19(2,3)4/h5,7,13,15H,6,8-12H2,1-4H3/b14-13-.
What are the key properties of tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 138634871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).