2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C12H15N3O3 — CID 136865963

IUPAC2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H15N3O3/c16-10-4-9(13-6-14-10)15-5-7-2-1-3-8(7)11(15)12(17)18/h4,6-8,11H,1-3,5H2,(H,17,18)(H,13,14,16)
InChIKeyPOCIXOSBJJHFKS-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.46
Rot. Bonds2

About 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 136865963) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID136865963
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H15N3O3/c16-10-4-9(13-6-14-10)15-5-7-2-1-3-8(7)11(15)12(17)18/h4,6-8,11H,1-3,5H2,(H,17,18)(H,13,14,16)
InChIKeyPOCIXOSBJJHFKS-UHFFFAOYSA-N
XLogP0.46
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 136865963) is 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1c1cc(=O)[nH]cn1.
What is the InChIKey of 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is POCIXOSBJJHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-10-4-9(13-6-14-10)15-5-7-2-1-3-8(7)11(15)12(17)18/h4,6-8,11H,1-3,5H2,(H,17,18)(H,13,14,16).
What are the key properties of 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1H-pyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 136865963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).