6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid

C12H15N3O2 — CID 122160556

IUPAC6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CC12CCC2
InChIInChI=1S/C12H15N3O2/c16-10(17)9-7-15(8-12(9)3-1-4-12)11-13-5-2-6-14-11/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)
InChIKeyPTQPESQPAXLMQO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.17
Rot. Bonds2

About 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid

6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 122160556) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID122160556
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1CN(c2ncccn2)CC12CCC2
InChIInChI=1S/C12H15N3O2/c16-10(17)9-7-15(8-12(9)3-1-4-12)11-13-5-2-6-14-11/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)
InChIKeyPTQPESQPAXLMQO-UHFFFAOYSA-N
XLogP1.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid (CID 122160556) is 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid is O=C(O)C1CN(c2ncccn2)CC12CCC2.
What is the InChIKey of 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is PTQPESQPAXLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-10(17)9-7-15(8-12(9)3-1-4-12)11-13-5-2-6-14-11/h2,5-6,9H,1,3-4,7-8H2,(H,16,17).
What are the key properties of 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid?
6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-2-yl-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 122160556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).