2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

C17H18N2O4 — CID 56817847

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)on1
InChIInChI=1S/C17H18N2O4/c1-11-7-15(23-18-11)13-3-2-6-19(13)17(20)9-12-4-5-14-16(8-12)22-10-21-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3
InChIKeyWSMXLMSERPVQOD-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.62
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56817847) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID56817847
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)on1
InChIInChI=1S/C17H18N2O4/c1-11-7-15(23-18-11)13-3-2-6-19(13)17(20)9-12-4-5-14-16(8-12)22-10-21-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3
InChIKeyWSMXLMSERPVQOD-UHFFFAOYSA-N
XLogP2.62
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 50947725
2-(methylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963154
2-cyclopentyl-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 53017109
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 93070340
7-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]heptan-1-one
CID 60962901
6-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]hexan-1-one
CID 54873356
ethyl 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 60976035
1,3-benzodioxol-5-yl-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809243
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 94655342
2-(cyclopentylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963976
2-(cyclopropylmethylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 54873423

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (CID 56817847) is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)on1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WSMXLMSERPVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-7-15(23-18-11)13-3-2-6-19(13)17(20)9-12-4-5-14-16(8-12)22-10-21-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 314.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56817847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).