2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C18H25N3O2 — CID 51137503

IUPAC2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@H]3CCN(CC(C)(C)C)C3)o2)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)12-21-10-9-14(11-21)17-20-19-16(23-17)13-5-7-15(22-4)8-6-13/h5-8,14H,9-12H2,1-4H3/t14-/m0/s1
InChIKeyWXQKEHSZUAMFHK-AWEZNQCLSA-N
MW315.42 g/mol
LogP3.58
Rot. Bonds4

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

2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 51137503) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID51137503
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@H]3CCN(CC(C)(C)C)C3)o2)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)12-21-10-9-14(11-21)17-20-19-16(23-17)13-5-7-15(22-4)8-6-13/h5-8,14H,9-12H2,1-4H3/t14-/m0/s1
InChIKeyWXQKEHSZUAMFHK-AWEZNQCLSA-N
XLogP3.58
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 51137503) is 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc([C@H]3CCN(CC(C)(C)C)C3)o2)cc1.
What is the InChIKey of 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WXQKEHSZUAMFHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)12-21-10-9-14(11-21)17-20-19-16(23-17)13-5-7-15(22-4)8-6-13/h5-8,14H,9-12H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 315.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51137503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).