1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C16H19NO3 — CID 102782504

IUPAC1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)c2cc3ccccc3o2)C1CO
InChIInChI=1S/C16H19NO3/c1-11-6-7-17(13(11)10-18)9-14(19)16-8-12-4-2-3-5-15(12)20-16/h2-5,8,11,13,18H,6-7,9-10H2,1H3
InChIKeyRLBQHNXDIKXCPZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.32
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102782504) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102782504
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)c2cc3ccccc3o2)C1CO
InChIInChI=1S/C16H19NO3/c1-11-6-7-17(13(11)10-18)9-14(19)16-8-12-4-2-3-5-15(12)20-16/h2-5,8,11,13,18H,6-7,9-10H2,1H3
InChIKeyRLBQHNXDIKXCPZ-UHFFFAOYSA-N
XLogP2.32
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102782504) is 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(CC(=O)c2cc3ccccc3o2)C1CO.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is RLBQHNXDIKXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-6-7-17(13(11)10-18)9-14(19)16-8-12-4-2-3-5-15(12)20-16/h2-5,8,11,13,18H,6-7,9-10H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 273.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102782504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).