tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate

C16H31N3O2 — CID 20619447

IUPACtert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCC1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1
InChIInChI=1S/C16H31N3O2/c1-13-12-19(11-8-17-13)16(5)6-9-18(10-7-16)14(20)21-15(2,3)4/h13,17H,6-12H2,1-5H3
InChIKeyWLNOFRXLATWAAY-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate

tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate (PubChem CID 20619447) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
PubChem CID20619447
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCC1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1
InChIInChI=1S/C16H31N3O2/c1-13-12-19(11-8-17-13)16(5)6-9-18(10-7-16)14(20)21-15(2,3)4/h13,17H,6-12H2,1-5H3
InChIKeyWLNOFRXLATWAAY-UHFFFAOYSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate (CID 20619447) is tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate is CC1CN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)CCN1.
What is the InChIKey of tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The InChIKey is WLNOFRXLATWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13-12-19(11-8-17-13)16(5)6-9-18(10-7-16)14(20)21-15(2,3)4/h13,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 20619447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).