tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate

C13H21N5O3 — CID 44583674

IUPACtert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(N)=O)nn2)CC1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-6-4-9(5-7-17)18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)
InChIKeyLQPYIPQHEIRRTE-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate (PubChem CID 44583674) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate
PubChem CID44583674
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(N)=O)nn2)CC1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-6-4-9(5-7-17)18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)
InChIKeyLQPYIPQHEIRRTE-UHFFFAOYSA-N
XLogP0.95
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.95
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-carbamoyltriazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate (CID 44583674) is tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(N)=O)nn2)CC1.
What is the InChIKey of tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate?
The InChIKey is LQPYIPQHEIRRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-6-4-9(5-7-17)18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19).
What are the key properties of tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-carbamoyltriazol-1-yl)piperidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.95, 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-carbamoyltriazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 44583674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).