tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate

C20H30N2O4 — CID 138668942

IUPACtert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC1(C)C=CC(=O)N(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-18(25)21-12-9-15(10-13-21)6-7-16(23)22-14-20(4,5)11-8-17(22)24/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+
InChIKeyAFRRUZKCMHASGG-VOTSOKGWSA-N
MW362.47 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 138668942) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID138668942
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC1(C)C=CC(=O)N(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-18(25)21-12-9-15(10-13-21)6-7-16(23)22-14-20(4,5)11-8-17(22)24/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+
InChIKeyAFRRUZKCMHASGG-VOTSOKGWSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.14
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-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 138668942) is tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate is CC1(C)C=CC(=O)N(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is AFRRUZKCMHASGG-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-19(2,3)26-18(25)21-12-9-15(10-13-21)6-7-16(23)22-14-20(4,5)11-8-17(22)24/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.14, 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-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 138668942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).