tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate

C21H35N5O2 — CID 118163552

IUPACtert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC(c3n[nH]c(C4CCC4)n3)C2)CC1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)28-20(27)25-12-9-17(10-13-25)26-11-5-8-16(14-26)19-22-18(23-24-19)15-6-4-7-15/h15-17H,4-14H2,1-3H3,(H,22,23,24)
InChIKeyPMRHQEBJCMOHCC-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 118163552) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID118163552
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Nametert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCC(c3n[nH]c(C4CCC4)n3)C2)CC1
InChIInChI=1S/C21H35N5O2/c1-21(2,3)28-20(27)25-12-9-17(10-13-25)26-11-5-8-16(14-26)19-22-18(23-24-19)15-6-4-7-15/h15-17H,4-14H2,1-3H3,(H,22,23,24)
InChIKeyPMRHQEBJCMOHCC-UHFFFAOYSA-N
XLogP3.65
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 118163552) is tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCCC(c3n[nH]c(C4CCC4)n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PMRHQEBJCMOHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-21(2,3)28-20(27)25-12-9-17(10-13-25)26-11-5-8-16(14-26)19-22-18(23-24-19)15-6-4-7-15/h15-17H,4-14H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118163552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).