[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone

C21H17ClN2O4 — CID 51694751

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O4/c22-15-5-2-1-4-14(15)17-6-3-9-24(17)21(25)16-11-19(28-23-16)13-7-8-18-20(10-13)27-12-26-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m1/s1
InChIKeyQHJUKAIHHRUEGQ-QGZVFWFLSA-N
MW396.83 g/mol
LogP4.70
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 51694751) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
PubChem CID51694751
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O4/c22-15-5-2-1-4-14(15)17-6-3-9-24(17)21(25)16-11-19(28-23-16)13-7-8-18-20(10-13)27-12-26-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m1/s1
InChIKeyQHJUKAIHHRUEGQ-QGZVFWFLSA-N
XLogP4.70
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile
CID 146230063
[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 51612979
[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
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 71866977
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 99816463
[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 51611901
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92893519
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 146230021
(2-chlorofuran-3-yl)-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 106686355

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone (CID 51694751) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC[C@@H]1c1ccccc1Cl.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is QHJUKAIHHRUEGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c22-15-5-2-1-4-14(15)17-6-3-9-24(17)21(25)16-11-19(28-23-16)13-7-8-18-20(10-13)27-12-26-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m1/s1.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 396.83 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51694751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).