tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate

C15H25NO4 — CID 10446560

IUPACtert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-8-12(9-11-16)6-5-7-13(17)19-4/h5,7,12H,6,8-11H2,1-4H3/b7-5+
InChIKeyMTQBOSAYKRQDRQ-FNORWQNLSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate (PubChem CID 10446560) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
PubChem CID10446560
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-8-12(9-11-16)6-5-7-13(17)19-4/h5,7,12H,6,8-11H2,1-4H3/b7-5+
InChIKeyMTQBOSAYKRQDRQ-FNORWQNLSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.75
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)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate (CID 10446560) is tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate is COC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The InChIKey is MTQBOSAYKRQDRQ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)20-14(18)16-10-8-12(9-11-16)6-5-7-13(17)19-4/h5,7,12H,6,8-11H2,1-4H3/b7-5+.
What are the key properties of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 10446560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).