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

C16H27NO4 — CID 10017534

IUPACtert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6+
InChIKeyJONJYKFTSVMZOT-SOFGYWHQSA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds4

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

tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate (PubChem CID 10017534) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
PubChem CID10017534
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6+
InChIKeyJONJYKFTSVMZOT-SOFGYWHQSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
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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Related Compounds

Tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10377658
tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
ethyl (E)-5-methyl-6-oxo-6-[4-(2,2,2-trifluoroacetyl)piperidin-1-yl]hex-2-enoate
CID 176436209
Piperidine-1-carboxylic acid, 4-(1-amino-2-ethoxycarbonylvinyl)-, tert-butyl ester
CID 6423127
3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)acrylic acid
CID 9881520
1-Boc-4-(4-Methoxy-4-oxo-2-butenyl)piperidine
CID 10446560
tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
CID 19970151
Tert-butyl 1-oxa-9-azaspiro[5.5]undec-3-ene-9-carboxylate
CID 21955282
Tert-butyl 4-(3-oxoprop-1-en-1-yl)piperidine-1-carboxylate
CID 115043132
tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate
CID 172640155
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
ethyl (E)-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
CID 60083796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate (CID 10017534) is tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate is CCOC(=O)/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
The InChIKey is JONJYKFTSVMZOT-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6+.
What are the key properties of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 4 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-ethoxy-4-oxobut-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 10017534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).