1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid

C14H14FN3O3 — CID 122058752

IUPAC1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(N3CCCC3C(=O)O)ncnc2c1F
InChIInChI=1S/C14H14FN3O3/c1-21-10-5-4-8-12(11(10)15)16-7-17-13(8)18-6-2-3-9(18)14(19)20/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)
InChIKeyXRXXHGREELRJAU-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.83
Rot. Bonds3

About 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid

1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122058752) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID122058752
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(N3CCCC3C(=O)O)ncnc2c1F
InChIInChI=1S/C14H14FN3O3/c1-21-10-5-4-8-12(11(10)15)16-7-17-13(8)18-6-2-3-9(18)14(19)20/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)
InChIKeyXRXXHGREELRJAU-UHFFFAOYSA-N
XLogP1.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid (CID 122058752) is 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid is COc1ccc2c(N3CCCC3C(=O)O)ncnc2c1F.
What is the InChIKey of 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is XRXXHGREELRJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-21-10-5-4-8-12(11(10)15)16-7-17-13(8)18-6-2-3-9(18)14(19)20/h4-5,7,9H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid?
1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-7-methoxyquinazolin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).