tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate

C17H33N3O3 — CID 170613139

IUPACtert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
SMILESCNC(C=O)C(C)(C)CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-16(2,3)23-15(22)20-11-9-19(10-12-20)8-7-17(4,5)14(13-21)18-6/h13-14,18H,7-12H2,1-6H3
InChIKeyJZAWARSXGGACEY-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.74
Rot. Bonds6

About tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate

tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate (PubChem CID 170613139) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
PubChem CID170613139
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate
SMILESCNC(C=O)C(C)(C)CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-16(2,3)23-15(22)20-11-9-19(10-12-20)8-7-17(4,5)14(13-21)18-6/h13-14,18H,7-12H2,1-6H3
InChIKeyJZAWARSXGGACEY-UHFFFAOYSA-N
XLogP1.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
CID 175042530
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate (CID 170613139) is tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate is CNC(C=O)C(C)(C)CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate?
The InChIKey is JZAWARSXGGACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-16(2,3)23-15(22)20-11-9-19(10-12-20)8-7-17(4,5)14(13-21)18-6/h13-14,18H,7-12H2,1-6H3.
What are the key properties of tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate?
tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,3-dimethyl-4-(methylamino)-5-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 170613139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).