tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine

C21H41N5O2 — CID 118514576

IUPACtert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine
SMILESCN1CCN(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1.CN1CCNCC1
InChIInChI=1S/C16H29N3O2.C5H12N2/c1-15(2,3)21-14(20)19-11-16(12-19)9-13(10-16)18-7-5-17(4)6-8-18;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;6H,2-5H2,1H3
InChIKeyUKHPHWFIHNLRIN-UHFFFAOYSA-N
MW395.59 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine

tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine (PubChem CID 118514576) has the molecular formula C21H41N5O2 and a molecular weight of 395.59 g/mol. Its IUPAC name is tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine.

Molecular Properties

Compound Nametert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine
PubChem CID118514576
Molecular FormulaC21H41N5O2
Molecular Weight395.59 g/mol
Exact Mass395.33
IUPAC Nametert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine
SMILESCN1CCN(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1.CN1CCNCC1
InChIInChI=1S/C16H29N3O2.C5H12N2/c1-15(2,3)21-14(20)19-11-16(12-19)9-13(10-16)18-7-5-17(4)6-8-18;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;6H,2-5H2,1H3
InChIKeyUKHPHWFIHNLRIN-UHFFFAOYSA-N
XLogP1.15
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine?
The IUPAC name of tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine (CID 118514576) is tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine.
What is the SMILES notation for tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine?
The canonical SMILES for tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine is CN1CCN(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1.CN1CCNCC1.
What is the InChIKey of tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine?
The InChIKey is UKHPHWFIHNLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.C5H12N2/c1-15(2,3)21-14(20)19-11-16(12-19)9-13(10-16)18-7-5-17(4)6-8-18;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;6H,2-5H2,1H3.
What are the key properties of tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine?
tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine has a molecular weight of 395.59 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-methylpiperazin-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate;1-methylpiperazine is sourced from PubChem (CID 118514576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).