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

C13H23N5O2 — CID 66486780

IUPACtert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(CN)n2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-6-4-9(5-7-18)11-15-10(8-14)16-17-11/h9H,4-8,14H2,1-3H3,(H,15,16,17)
InChIKeyGJQOUBFXUZYQCM-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.38
Rot. Bonds2

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

tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 66486780) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID66486780
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(CN)n2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-6-4-9(5-7-18)11-15-10(8-14)16-17-11/h9H,4-8,14H2,1-3H3,(H,15,16,17)
InChIKeyGJQOUBFXUZYQCM-UHFFFAOYSA-N
XLogP1.38
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 66486780) is tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2n[nH]c(CN)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is GJQOUBFXUZYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-6-4-9(5-7-18)11-15-10(8-14)16-17-11/h9H,4-8,14H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66486780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).