3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid

C14H16N4O2 — CID 107325364

IUPAC3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nnc(N2CCC(N)(C(=O)O)C2)c2ccccc12
InChIInChI=1S/C14H16N4O2/c1-9-10-4-2-3-5-11(10)12(17-16-9)18-7-6-14(15,8-18)13(19)20/h2-5H,6-8,15H2,1H3,(H,19,20)
InChIKeyVGNKQULGPQRUQM-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.93
Rot. Bonds2

About 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid (PubChem CID 107325364) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid
PubChem CID107325364
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nnc(N2CCC(N)(C(=O)O)C2)c2ccccc12
InChIInChI=1S/C14H16N4O2/c1-9-10-4-2-3-5-11(10)12(17-16-9)18-7-6-14(15,8-18)13(19)20/h2-5H,6-8,15H2,1H3,(H,19,20)
InChIKeyVGNKQULGPQRUQM-UHFFFAOYSA-N
XLogP0.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid (CID 107325364) is 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid is Cc1nnc(N2CCC(N)(C(=O)O)C2)c2ccccc12.
What is the InChIKey of 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is VGNKQULGPQRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-10-4-2-3-5-11(10)12(17-16-9)18-7-6-14(15,8-18)13(19)20/h2-5H,6-8,15H2,1H3,(H,19,20).
What are the key properties of 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methylphthalazin-1-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).