tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate

C15H23N5O3 — CID 103954440

IUPACtert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CC3)nn2)C1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-4-5-11(9-19)20-10-12(16-17-20)13(21)18-7-8-18/h10-11H,4-9H2,1-3H3
InChIKeyUYGMDQIJFIXJHL-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.31
Rot. Bonds2

About tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 103954440) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID103954440
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CC3)nn2)C1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-4-5-11(9-19)20-10-12(16-17-20)13(21)18-7-8-18/h10-11H,4-9H2,1-3H3
InChIKeyUYGMDQIJFIXJHL-UHFFFAOYSA-N
XLogP1.31
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 3-(4-carbamoyl-3-methylpyrazol-1-yl)piperidine-1-carboxylate;ethane;methane
CID 144571732
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
CID 171137586
tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 102561271
(1-cyclohexyltriazol-4-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 45191024
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(azetidin-3-yl)triazol-4-yl]methanone
CID 79318684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate (CID 103954440) is tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CC3)nn2)C1.
What is the InChIKey of tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UYGMDQIJFIXJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-4-5-11(9-19)20-10-12(16-17-20)13(21)18-7-8-18/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 103954440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).