tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

C17H31N3O3 — CID 18715460

IUPACtert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)20-7-5-14(6-8-20)13-15(21)19-11-9-18(4)10-12-19/h14H,5-13H2,1-4H3
InChIKeyKGALMZVJHJLFEU-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 18715460) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID18715460
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)20-7-5-14(6-8-20)13-15(21)19-11-9-18(4)10-12-19/h14H,5-13H2,1-4H3
InChIKeyKGALMZVJHJLFEU-UHFFFAOYSA-N
XLogP1.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate (CID 18715460) is tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate is CN1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is KGALMZVJHJLFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)20-7-5-14(6-8-20)13-15(21)19-11-9-18(4)10-12-19/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).