(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H19NO3 — CID 86802020

IUPAC(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCc1oc2ccccc2c1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H19NO3/c1-2-13-15(12-7-3-4-8-14(12)20-13)16(19)17-9-5-6-11(17)10-18/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyNETJSNOWGXDROG-NSHDSACASA-N
MW273.33 g/mol
LogP2.59
Rot. Bonds3

About (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 86802020) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID86802020
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCc1oc2ccccc2c1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C16H19NO3/c1-2-13-15(12-7-3-4-8-14(12)20-13)16(19)17-9-5-6-11(17)10-18/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyNETJSNOWGXDROG-NSHDSACASA-N
XLogP2.59
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 86802020) is (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCc1oc2ccccc2c1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NETJSNOWGXDROG-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-13-15(12-7-3-4-8-14(12)20-13)16(19)17-9-5-6-11(17)10-18/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 273.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-benzofuran-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86802020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).