tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate

C18H29N3O2 — CID 163358453

IUPACtert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate
SMILESCn1ncc2c1CC(C1CCCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-5-7-15(21)13-8-9-14-12-19-20(4)16(14)11-13/h12-13,15H,5-11H2,1-4H3
InChIKeyCLONOXNUXXPRHP-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate

tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate (PubChem CID 163358453) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate
PubChem CID163358453
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate
SMILESCn1ncc2c1CC(C1CCCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-5-7-15(21)13-8-9-14-12-19-20(4)16(14)11-13/h12-13,15H,5-11H2,1-4H3
InChIKeyCLONOXNUXXPRHP-UHFFFAOYSA-N
XLogP3.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate (CID 163358453) is tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate is Cn1ncc2c1CC(C1CCCCN1C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate?
The InChIKey is CLONOXNUXXPRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-5-7-15(21)13-8-9-14-12-19-20(4)16(14)11-13/h12-13,15H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate?
tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163358453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).