1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone

C12H18N2O2 — CID 115093404

IUPAC1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone
SMILESCCN1CCC(Cc2oncc2C(C)=O)C1
InChIInChI=1S/C12H18N2O2/c1-3-14-5-4-10(8-14)6-12-11(9(2)15)7-13-16-12/h7,10H,3-6,8H2,1-2H3
InChIKeyJXHAKRJYNCLRFE-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.76
Rot. Bonds4

About 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone

1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone (PubChem CID 115093404) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone
PubChem CID115093404
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone
SMILESCCN1CCC(Cc2oncc2C(C)=O)C1
InChIInChI=1S/C12H18N2O2/c1-3-14-5-4-10(8-14)6-12-11(9(2)15)7-13-16-12/h7,10H,3-6,8H2,1-2H3
InChIKeyJXHAKRJYNCLRFE-UHFFFAOYSA-N
XLogP1.76
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-amine
CID 115093385
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-5-yl]acetic acid
CID 115085339
1-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115082322
1-(1-ethylpyrrolidin-3-yl)propan-2-one
CID 91527917
1-[5-(1-methylpyrrolidin-3-yl)-1,2-oxazol-4-yl]ethanone
CID 115093333
[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]methanamine
CID 115090087
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
CID 115090061
1-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-oxazol-5-yl]propan-2-one
CID 115085402
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
5-[(4-tert-butylpiperidin-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753466
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 115090123
5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-3-amine
CID 115077247

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone (CID 115093404) is 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone is CCN1CCC(Cc2oncc2C(C)=O)C1.
What is the InChIKey of 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone?
The InChIKey is JXHAKRJYNCLRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-14-5-4-10(8-14)6-12-11(9(2)15)7-13-16-12/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone?
1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone has a molecular weight of 222.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 115093404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).