2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone

C17H18N2O4 — CID 110407009

IUPAC2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CC(=O)N1CCCC1
InChIInChI=1S/C17H18N2O4/c1-11-13(9-16(20)19-6-2-3-7-19)18-17(23-11)12-4-5-14-15(8-12)22-10-21-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyAHIWVLAXNLXQRA-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone

2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 110407009) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID110407009
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1oc(-c2ccc3c(c2)OCO3)nc1CC(=O)N1CCCC1
InChIInChI=1S/C17H18N2O4/c1-11-13(9-16(20)19-6-2-3-7-19)18-17(23-11)12-4-5-14-15(8-12)22-10-21-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyAHIWVLAXNLXQRA-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-(3,5-dimethylmorpholin-4-yl)ethanone
CID 110631262
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyrrolidin-1-ylpropyl)acetamide
CID 110620524
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 110371859
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-pyrimidin-2-ylacetamide
CID 110676935
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 16621803
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110371664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone (CID 110407009) is 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone is Cc1oc(-c2ccc3c(c2)OCO3)nc1CC(=O)N1CCCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is AHIWVLAXNLXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-13(9-16(20)19-6-2-3-7-19)18-17(23-11)12-4-5-14-15(8-12)22-10-21-14/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 314.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110407009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).