tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate

C13H22N4O2 — CID 170740823

IUPACtert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
SMILESCc1nncn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N4O2/c1-10-15-14-9-17(10)11-5-7-16(8-6-11)12(18)19-13(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyHAPUQGCQZYBABV-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate

tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate (PubChem CID 170740823) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
PubChem CID170740823
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
SMILESCc1nncn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N4O2/c1-10-15-14-9-17(10)11-5-7-16(8-6-11)12(18)19-13(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyHAPUQGCQZYBABV-UHFFFAOYSA-N
XLogP2.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-(2-aminopurin-9-yl)piperidine-1-carboxylate
CID 11381565
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate (CID 170740823) is tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate is Cc1nncn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate?
The InChIKey is HAPUQGCQZYBABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10-15-14-9-17(10)11-5-7-16(8-6-11)12(18)19-13(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 170740823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).