3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

C15H13FN2O3 — CID 120529797

IUPAC3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cncc2ccccc12)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H13FN2O3/c16-15(14(20)21)5-6-18(9-15)13(19)12-8-17-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyOCIFAEIFHLGKDE-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.87
Rot. Bonds2

About 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529797) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120529797
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cncc2ccccc12)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H13FN2O3/c16-15(14(20)21)5-6-18(9-15)13(19)12-8-17-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyOCIFAEIFHLGKDE-UHFFFAOYSA-N
XLogP1.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259234
3-fluoro-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258324
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
3-fluoro-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258640
1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258766
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258727
3-fluoro-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258590
3-fluoro-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259369
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724732
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120529797) is 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(c1cncc2ccccc12)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OCIFAEIFHLGKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-15(14(20)21)5-6-18(9-15)13(19)12-8-17-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).