tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate

C19H33NO4 — CID 10735851

IUPACtert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate
SMILESCCCC/C(=C/C(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-6-8-11-15(14-17(21)23-7-2)16-12-9-10-13-20(16)18(22)24-19(3,4)5/h14,16H,6-13H2,1-5H3/b15-14-
InChIKeyCEDJOVMWTFNJFJ-PFONDFGASA-N
MW339.48 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate

tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate (PubChem CID 10735851) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate
PubChem CID10735851
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate
SMILESCCCC/C(=C/C(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-6-8-11-15(14-17(21)23-7-2)16-12-9-10-13-20(16)18(22)24-19(3,4)5/h14,16H,6-13H2,1-5H3/b15-14-
InChIKeyCEDJOVMWTFNJFJ-PFONDFGASA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.46
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
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
CID 70879987
CID 70879987
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 118102835
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 121483189
(S)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 121483199
tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 124636263
(R)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 131748747
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 140752907
tert-butyl (4E)-4-(2-methoxy-2-oxoethylidene)-2-(trifluoromethyl)piperidine-1-carboxylate
CID 164905417
Tert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylate
CID 173641821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate (CID 10735851) is tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate is CCCC/C(=C/C(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate?
The InChIKey is CEDJOVMWTFNJFJ-PFONDFGASA-N. The full InChI is InChI=1S/C19H33NO4/c1-6-8-11-15(14-17(21)23-7-2)16-12-9-10-13-20(16)18(22)24-19(3,4)5/h14,16H,6-13H2,1-5H3/b15-14-.
What are the key properties of tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate?
tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-1-ethoxy-1-oxohept-2-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).