7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C15H16FNO3 — CID 82187612

IUPAC7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCCC3)cc12
InChIInChI=1S/C15H16FNO3/c1-9-11-6-10(8-17-4-2-3-5-17)7-12(16)14(11)20-13(9)15(18)19/h6-7H,2-5,8H2,1H3,(H,18,19)
InChIKeyLXWYNUBJGAPNGD-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.17
Rot. Bonds3

About 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 82187612) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID82187612
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCCC3)cc12
InChIInChI=1S/C15H16FNO3/c1-9-11-6-10(8-17-4-2-3-5-17)7-12(16)14(11)20-13(9)15(18)19/h6-7H,2-5,8H2,1H3,(H,18,19)
InChIKeyLXWYNUBJGAPNGD-UHFFFAOYSA-N
XLogP3.17
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187810
cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 66777401
1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155094
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
4-[(3,5-difluoro-4-methylphenyl)methyl]morpholine
CID 178059917
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
methyl 5,7-difluoro-3-methyl-1-benzofuran-2-carboxylate
CID 166532199

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 82187612) is 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(F)cc(CN3CCCC3)cc12.
What is the InChIKey of 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is LXWYNUBJGAPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9-11-6-10(8-17-4-2-3-5-17)7-12(16)14(11)20-13(9)15(18)19/h6-7H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).