1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H12FNO4 — CID 119259234

IUPAC1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1coc2ccccc12)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H12FNO4/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyZRQHSOGSFONACK-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.07
Rot. Bonds2

About 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259234) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259234
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1coc2ccccc12)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H12FNO4/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyZRQHSOGSFONACK-UHFFFAOYSA-N
XLogP2.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone
CID 120808215
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
3-fluoro-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258324
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
1-benzofuran-3-yl-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)methanone
CID 128647120
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258727
1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone
CID 80677908
(3R)-3-fluoro-1-(3-propan-2-ylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 129470416
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259234) is 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1coc2ccccc12)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ZRQHSOGSFONACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,7H,5-6,8H2,(H,18,19).
What are the key properties of 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).