4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid

C13H13N3O4 — CID 106669846

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(N3CC(O)C(O)C3)ncnc2c1
InChIInChI=1S/C13H13N3O4/c17-10-4-16(5-11(10)18)12-8-2-1-7(13(19)20)3-9(8)14-6-15-12/h1-3,6,10-11,17-18H,4-5H2,(H,19,20)
InChIKeyFSFRZGZERFJOPQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.13
Rot. Bonds2

About 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid

4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid (PubChem CID 106669846) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid
PubChem CID106669846
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(N3CC(O)C(O)C3)ncnc2c1
InChIInChI=1S/C13H13N3O4/c17-10-4-16(5-11(10)18)12-8-2-1-7(13(19)20)3-9(8)14-6-15-12/h1-3,6,10-11,17-18H,4-5H2,(H,19,20)
InChIKeyFSFRZGZERFJOPQ-UHFFFAOYSA-N
XLogP-0.13
TPSA106.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid (CID 106669846) is 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(N3CC(O)C(O)C3)ncnc2c1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid?
The InChIKey is FSFRZGZERFJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-10-4-16(5-11(10)18)12-8-2-1-7(13(19)20)3-9(8)14-6-15-12/h1-3,6,10-11,17-18H,4-5H2,(H,19,20).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid?
4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid is sourced from PubChem (CID 106669846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).