1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate

C13H19N4O4- — CID 171137586

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cnc(C(=O)[O-])n2)C1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-5-9(7-16)17-8-14-10(15-17)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyQIRVICXJJYXUEN-UHFFFAOYSA-M
MW295.32 g/mol
LogP0.21
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 171137586) has the molecular formula C13H19N4O4- and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
PubChem CID171137586
Molecular FormulaC13H19N4O4-
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cnc(C(=O)[O-])n2)C1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-5-9(7-16)17-8-14-10(15-17)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyQIRVICXJJYXUEN-UHFFFAOYSA-M
XLogP0.21
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
tert-butyl 3-(4-carbamoyl-3-methylpyrazol-1-yl)piperidine-1-carboxylate;ethane;methane
CID 144571732
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate (CID 171137586) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cnc(C(=O)[O-])n2)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is QIRVICXJJYXUEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-5-9(7-16)17-8-14-10(15-17)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 171137586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).