1-quinazolin-5-ylpyrrolidine-2-carboxylic acid

C13H13N3O2 — CID 82386399

IUPAC1-quinazolin-5-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cccc2ncncc12
InChIInChI=1S/C13H13N3O2/c17-13(18)12-5-2-6-16(12)11-4-1-3-10-9(11)7-14-8-15-10/h1,3-4,7-8,12H,2,5-6H2,(H,17,18)
InChIKeyKSUCYTYOXREVAK-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.68
Rot. Bonds2

About 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid

1-quinazolin-5-ylpyrrolidine-2-carboxylic acid (PubChem CID 82386399) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-quinazolin-5-ylpyrrolidine-2-carboxylic acid
PubChem CID82386399
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-quinazolin-5-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cccc2ncncc12
InChIInChI=1S/C13H13N3O2/c17-13(18)12-5-2-6-16(12)11-4-1-3-10-9(11)7-14-8-15-10/h1,3-4,7-8,12H,2,5-6H2,(H,17,18)
InChIKeyKSUCYTYOXREVAK-UHFFFAOYSA-N
XLogP1.68
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,5-naphthyridin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051669
(2S)-1-(8-chloroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059656
(2S)-1-(8-methoxyquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059647
1-(3-cyanoquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 43668885
1-(7-bromoquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058852
(2S)-1-(7-bromoquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059764
1-(6-fluoroquinolin-4-yl)piperidine-2-carboxylic acid
CID 71563717
1-(8-fluoroquinolin-4-yl)piperidine-2-carboxylic acid
CID 71563719
1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 79513371
4-(2-carboxypyrrolidin-1-yl)quinazoline-7-carboxylic acid;hydrochloride
CID 20982587
1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
CID 43449364
1-(2-methyl-1H-benzimidazol-4-yl)pyrrolidine-2-carboxylic acid
CID 82385064

Frequently Asked Questions

What is the IUPAC name of 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid (CID 82386399) is 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1cccc2ncncc12.
What is the InChIKey of 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid?
The InChIKey is KSUCYTYOXREVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)12-5-2-6-16(12)11-4-1-3-10-9(11)7-14-8-15-10/h1,3-4,7-8,12H,2,5-6H2,(H,17,18).
What are the key properties of 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid?
1-quinazolin-5-ylpyrrolidine-2-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinazolin-5-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).