tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate

C13H22N4O3 — CID 71651175

IUPACtert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CO)nn2)CC1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8,11,18H,4-7,9H2,1-3H3
InChIKeyDIDNNROJDFHIMV-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 71651175) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID71651175
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(CO)nn2)CC1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8,11,18H,4-7,9H2,1-3H3
InChIKeyDIDNNROJDFHIMV-UHFFFAOYSA-N
XLogP1.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate (CID 71651175) is tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(CO)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DIDNNROJDFHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-6-4-11(5-7-16)17-8-10(9-18)14-15-17/h8,11,18H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydroxymethyl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71651175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).