8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone

C16H21N3O2 — CID 171948490

IUPAC8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(N2CCCC2)nc1)C1CC2CCC(C1)O2
InChIInChI=1S/C16H21N3O2/c20-15(11-7-13-3-4-14(8-11)21-13)12-9-17-16(18-10-12)19-5-1-2-6-19/h9-11,13-14H,1-8H2
InChIKeyJYWGIDGSBBGVRE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.22
Rot. Bonds3

About 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone

8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 171948490) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
PubChem CID171948490
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(N2CCCC2)nc1)C1CC2CCC(C1)O2
InChIInChI=1S/C16H21N3O2/c20-15(11-7-13-3-4-14(8-11)21-13)12-9-17-16(18-10-12)19-5-1-2-6-19/h9-11,13-14H,1-8H2
InChIKeyJYWGIDGSBBGVRE-UHFFFAOYSA-N
XLogP2.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone (CID 171948490) is 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone is O=C(c1cnc(N2CCCC2)nc1)C1CC2CCC(C1)O2.
What is the InChIKey of 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is JYWGIDGSBBGVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15(11-7-13-3-4-14(8-11)21-13)12-9-17-16(18-10-12)19-5-1-2-6-19/h9-11,13-14H,1-8H2.
What are the key properties of 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone?
8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]octan-3-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 171948490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).