1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid

C9H11N3O2 — CID 61253166

IUPAC1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccncn1
InChIInChI=1S/C9H11N3O2/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8/h3-4,6-7H,1-2,5H2,(H,13,14)
InChIKeyNHVYXNXFTNJONW-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.53
Rot. Bonds2

About 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid

1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid (PubChem CID 61253166) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid
PubChem CID61253166
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccncn1
InChIInChI=1S/C9H11N3O2/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8/h3-4,6-7H,1-2,5H2,(H,13,14)
InChIKeyNHVYXNXFTNJONW-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
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-2-carboxylic acid?
The IUPAC name of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid (CID 61253166) is 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccncn1.
What is the InChIKey of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid?
The InChIKey is NHVYXNXFTNJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8/h3-4,6-7H,1-2,5H2,(H,13,14).
What are the key properties of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid?
1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid has a molecular weight of 193.21 g/mol, XLogP of 0.53, 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-2-carboxylic acid is sourced from PubChem (CID 61253166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).