tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate

C14H23N5O3 — CID 71143586

IUPACtert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-6-4-10(5-7-19)8-15-12(20)11-9-16-18-17-11/h9-10H,4-8H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyYPVSLJSVUQFWKC-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate (PubChem CID 71143586) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate
PubChem CID71143586
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Nametert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-6-4-10(5-7-19)8-15-12(20)11-9-16-18-17-11/h9-10H,4-8H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyYPVSLJSVUQFWKC-UHFFFAOYSA-N
XLogP1.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate (CID 71143586) is tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cn[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate?
The InChIKey is YPVSLJSVUQFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-6-4-10(5-7-19)8-15-12(20)11-9-16-18-17-11/h9-10H,4-8H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2H-triazole-4-carbonylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71143586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).