1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone

C18H25NO2 — CID 163857598

IUPAC1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1(c2ccccc2C)CCN(C2CCCOC2)C1
InChIInChI=1S/C18H25NO2/c1-14-6-3-4-8-17(14)18(15(2)20)9-10-19(13-18)16-7-5-11-21-12-16/h3-4,6,8,16H,5,7,9-13H2,1-2H3
InChIKeyOZQVRBOCIHTATM-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.71
Rot. Bonds3

About 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone

1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone (PubChem CID 163857598) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone
PubChem CID163857598
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1(c2ccccc2C)CCN(C2CCCOC2)C1
InChIInChI=1S/C18H25NO2/c1-14-6-3-4-8-17(14)18(15(2)20)9-10-19(13-18)16-7-5-11-21-12-16/h3-4,6,8,16H,5,7,9-13H2,1-2H3
InChIKeyOZQVRBOCIHTATM-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone (CID 163857598) is 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone is CC(=O)C1(c2ccccc2C)CCN(C2CCCOC2)C1.
What is the InChIKey of 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone?
The InChIKey is OZQVRBOCIHTATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-6-3-4-8-17(14)18(15(2)20)9-10-19(13-18)16-7-5-11-21-12-16/h3-4,6,8,16H,5,7,9-13H2,1-2H3.
What are the key properties of 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone?
1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone has a molecular weight of 287.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)-1-(oxan-3-yl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 163857598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).