(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H16FNO3 — CID 23723774

IUPAC(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12
InChIInChI=1S/C15H16FNO3/c1-9-11-5-2-6-12(16)14(11)20-13(9)15(19)17-7-3-4-10(17)8-18/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyAIIZFRWIFMTYRN-JTQLQIEISA-N
MW277.29 g/mol
LogP2.48
Rot. Bonds2

About (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 23723774) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID23723774
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12
InChIInChI=1S/C15H16FNO3/c1-9-11-5-2-6-12(16)14(11)20-13(9)15(19)17-7-3-4-10(17)8-18/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyAIIZFRWIFMTYRN-JTQLQIEISA-N
XLogP2.48
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 23723774) is (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12.
What is the InChIKey of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AIIZFRWIFMTYRN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9-11-5-2-6-12(16)14(11)20-13(9)15(19)17-7-3-4-10(17)8-18/h2,5-6,10,18H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 277.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 23723774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).