1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

C21H25NO2 — CID 70694193

IUPAC1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1(COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-18(23)22-14-8-13-21(22,15-19-9-4-2-5-10-19)17-24-16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyPSURHEZJEGFRBZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70694193) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID70694193
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1(COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-18(23)22-14-8-13-21(22,15-19-9-4-2-5-10-19)17-24-16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
InChIKeyPSURHEZJEGFRBZ-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (CID 70694193) is 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1(COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PSURHEZJEGFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-18(23)22-14-8-13-21(22,15-19-9-4-2-5-10-19)17-24-16-20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3.
What are the key properties of 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).