2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde

C17H18N2O4 — CID 136522860

IUPAC2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCc1cc(C2CCCN2C(=O)COc2ccccc2C=O)no1
InChIInChI=1S/C17H18N2O4/c1-12-9-14(18-23-12)15-6-4-8-19(15)17(21)11-22-16-7-3-2-5-13(16)10-20/h2-3,5,7,9-10,15H,4,6,8,11H2,1H3
InChIKeyAXIRMLVFQRZDIP-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde

2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 136522860) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID136522860
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCc1cc(C2CCCN2C(=O)COc2ccccc2C=O)no1
InChIInChI=1S/C17H18N2O4/c1-12-9-14(18-23-12)15-6-4-8-19(15)17(21)11-22-16-7-3-2-5-13(16)10-20/h2-3,5,7,9-10,15H,4,6,8,11H2,1H3
InChIKeyAXIRMLVFQRZDIP-UHFFFAOYSA-N
XLogP2.54
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
2-ethoxy-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 91760961
2-[benzyl(methyl)amino]-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 51097378
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
2-(1-methylindol-3-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94813165
2-(1-methylindol-3-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94813166
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536
cyclopentyl-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 53017082
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
cyclohexyl-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002506
[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-(3-phenylcyclobutyl)methanone
CID 95587198

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde (CID 136522860) is 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde is Cc1cc(C2CCCN2C(=O)COc2ccccc2C=O)no1.
What is the InChIKey of 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is AXIRMLVFQRZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-9-14(18-23-12)15-6-4-8-19(15)17(21)11-22-16-7-3-2-5-13(16)10-20/h2-3,5,7,9-10,15H,4,6,8,11H2,1H3.
What are the key properties of 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde?
2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 314.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 136522860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).