tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

C16H27NO4 — CID 66681880

IUPACtert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)20-13(18)10-12-8-7-9-17(11-12)14(19)21-16(4,5)6/h10H,7-9,11H2,1-6H3
InChIKeyGVGLIOUNPIEWAX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 66681880) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
PubChem CID66681880
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)20-13(18)10-12-8-7-9-17(11-12)14(19)21-16(4,5)6/h10H,7-9,11H2,1-6H3
InChIKeyGVGLIOUNPIEWAX-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.29
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 (3Z)-3-(2-methylsulfonyloxyethylidene)piperidine-1-carboxylate
CID 87770357
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CID 87589381
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
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CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (CID 66681880) is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)C=C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The InChIKey is GVGLIOUNPIEWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)20-13(18)10-12-8-7-9-17(11-12)14(19)21-16(4,5)6/h10H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).