1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid

C9H11N3O2 — CID 63031673

IUPAC1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccncn2)C1
InChIInChI=1S/C9H11N3O2/c13-9(14)7-2-4-12(5-7)8-1-3-10-6-11-8/h1,3,6-7H,2,4-5H2,(H,13,14)
InChIKeyQNKJAJRPGSJOBG-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.39
Rot. Bonds2

About 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid

1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 63031673) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID63031673
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccncn2)C1
InChIInChI=1S/C9H11N3O2/c13-9(14)7-2-4-12(5-7)8-1-3-10-6-11-8/h1,3,6-7H,2,4-5H2,(H,13,14)
InChIKeyQNKJAJRPGSJOBG-UHFFFAOYSA-N
XLogP0.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid (CID 63031673) is 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ccncn2)C1.
What is the InChIKey of 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QNKJAJRPGSJOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-9(14)7-2-4-12(5-7)8-1-3-10-6-11-8/h1,3,6-7H,2,4-5H2,(H,13,14).
What are the key properties of 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid?
1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 193.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).