2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile

C22H17N3O4 — CID 146230063

IUPAC2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1ccccc1C1CCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C22H17N3O4/c23-12-15-4-1-2-5-16(15)18-6-3-9-25(18)22(26)17-11-20(29-24-17)14-7-8-19-21(10-14)28-13-27-19/h1-2,4-5,7-8,10-11,18H,3,6,9,13H2
InChIKeyAIGIQRHQUABYGP-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.92
Rot. Bonds3

About 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile

2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile (PubChem CID 146230063) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile
PubChem CID146230063
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1ccccc1C1CCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C22H17N3O4/c23-12-15-4-1-2-5-16(15)18-6-3-9-25(18)22(26)17-11-20(29-24-17)14-7-8-19-21(10-14)28-13-27-19/h1-2,4-5,7-8,10-11,18H,3,6,9,13H2
InChIKeyAIGIQRHQUABYGP-UHFFFAOYSA-N
XLogP3.92
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51694751
2-[3-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]benzonitrile
CID 146230062
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3-phenylmorpholin-4-yl)methanone
CID 146229731
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51855884
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 146230021
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3539452
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(3,4-difluorophenyl)piperidin-1-yl]methanone
CID 146230214
[2-(4-fluorophenyl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70770427
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 99816463
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51660353

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile (CID 146230063) is 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile is N#Cc1ccccc1C1CCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile?
The InChIKey is AIGIQRHQUABYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c23-12-15-4-1-2-5-16(15)18-6-3-9-25(18)22(26)17-11-20(29-24-17)14-7-8-19-21(10-14)28-13-27-19/h1-2,4-5,7-8,10-11,18H,3,6,9,13H2.
What are the key properties of 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile?
2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile has a molecular weight of 387.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 146230063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).