2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole

C17H21N3O2 — CID 51137220

IUPAC2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2/t14-/m0/s1
InChIKeyBJGULRSKORFTAA-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.70
Rot. Bonds3

About 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole

2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 51137220) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID51137220
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2/t14-/m0/s1
InChIKeyBJGULRSKORFTAA-AWEZNQCLSA-N
XLogP2.70
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole (CID 51137220) is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)cc1.
What is the InChIKey of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is BJGULRSKORFTAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole?
2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 299.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 51137220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).