(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C17H23N5O3 — CID 55998850

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(C)(C)c1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)15-20-13(25-21-15)11-24-14(23)12-5-9-22(10-6-12)16-18-7-4-8-19-16/h4,7-8,12H,5-6,9-11H2,1-3H3
InChIKeyBOIBYYXVWXYDAV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.12
Rot. Bonds4

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998850) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998850
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(C)(C)c1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)15-20-13(25-21-15)11-24-14(23)12-5-9-22(10-6-12)16-18-7-4-8-19-16/h4,7-8,12H,5-6,9-11H2,1-3H3
InChIKeyBOIBYYXVWXYDAV-UHFFFAOYSA-N
XLogP2.12
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998850) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is CC(C)(C)c1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is BOIBYYXVWXYDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)15-20-13(25-21-15)11-24-14(23)12-5-9-22(10-6-12)16-18-7-4-8-19-16/h4,7-8,12H,5-6,9-11H2,1-3H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).