tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate

C17H31NO5 — CID 106940667

IUPACtert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
SMILESCCC1(OCCCC(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-6-17(22-13-7-8-14(19)21-5)9-11-18(12-10-17)15(20)23-16(2,3)4/h6-13H2,1-5H3
InChIKeyZTXPITDJYSJYPU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate

tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate (PubChem CID 106940667) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
PubChem CID106940667
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
SMILESCCC1(OCCCC(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-6-17(22-13-7-8-14(19)21-5)9-11-18(12-10-17)15(20)23-16(2,3)4/h6-13H2,1-5H3
InChIKeyZTXPITDJYSJYPU-UHFFFAOYSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
CID 103916049
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
CID 103916019
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 4-ethyl-4-(2-pyrazol-1-ylethoxy)piperidine-1-carboxylate
CID 103916074
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate (CID 106940667) is tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate is CCC1(OCCCC(=O)OC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate?
The InChIKey is ZTXPITDJYSJYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-6-17(22-13-7-8-14(19)21-5)9-11-18(12-10-17)15(20)23-16(2,3)4/h6-13H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate is sourced from PubChem (CID 106940667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).