2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole

C16H21N3O — CID 95632842

IUPAC2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(CN2C[C@@H](c3ccccc3C)C[C@@H]2C)o1
InChIInChI=1S/C16H21N3O/c1-11-6-4-5-7-15(11)14-8-12(2)19(9-14)10-16-18-17-13(3)20-16/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyIYQYYFKQYKNWLU-JSGCOSHPSA-N
MW271.36 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole

2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 95632842) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID95632842
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(CN2C[C@@H](c3ccccc3C)C[C@@H]2C)o1
InChIInChI=1S/C16H21N3O/c1-11-6-4-5-7-15(11)14-8-12(2)19(9-14)10-16-18-17-13(3)20-16/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyIYQYYFKQYKNWLU-JSGCOSHPSA-N
XLogP3.06
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (CID 95632842) is 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is Cc1nnc(CN2C[C@@H](c3ccccc3C)C[C@@H]2C)o1.
What is the InChIKey of 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is IYQYYFKQYKNWLU-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-4-5-7-15(11)14-8-12(2)19(9-14)10-16-18-17-13(3)20-16/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95632842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).