tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate

C16H29NO4 — CID 11087869

IUPACtert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate
SMILESCCOC1CCCC(CCCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-20-14-11-8-10-13(9-6-7-12-18)17(14)15(19)21-16(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyWKRQSNMPFQSZRS-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate

tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate (PubChem CID 11087869) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate
PubChem CID11087869
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate
SMILESCCOC1CCCC(CCCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-20-14-11-8-10-13(9-6-7-12-18)17(14)15(19)21-16(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyWKRQSNMPFQSZRS-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl (6S)-2-methyl-6-(4-methylpentyl)piperidine-1-carboxylate
CID 70015662
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
tert-butyl 2-ethoxyazocane-1-carboxylate
CID 101126041
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-(5-dimethoxyphosphoryl-4-oxopentyl)piperidine-1-carboxylate
CID 134949806
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate (CID 11087869) is tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate is CCOC1CCCC(CCCC=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate?
The InChIKey is WKRQSNMPFQSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-20-14-11-8-10-13(9-6-7-12-18)17(14)15(19)21-16(2,3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate?
tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethoxy-6-(4-oxobutyl)piperidine-1-carboxylate is sourced from PubChem (CID 11087869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).