6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

C12H14FN3O2 — CID 122160559

IUPAC6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1CN(c2ncc(F)cn2)CC12CCC2
InChIInChI=1S/C12H14FN3O2/c13-8-4-14-11(15-5-8)16-6-9(10(17)18)12(7-16)2-1-3-12/h4-5,9H,1-3,6-7H2,(H,17,18)
InChIKeyTXVUQBYXMPZPSW-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.31
Rot. Bonds2

About 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 122160559) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID122160559
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1CN(c2ncc(F)cn2)CC12CCC2
InChIInChI=1S/C12H14FN3O2/c13-8-4-14-11(15-5-8)16-6-9(10(17)18)12(7-16)2-1-3-12/h4-5,9H,1-3,6-7H2,(H,17,18)
InChIKeyTXVUQBYXMPZPSW-UHFFFAOYSA-N
XLogP1.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid (CID 122160559) is 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid is O=C(O)C1CN(c2ncc(F)cn2)CC12CCC2.
What is the InChIKey of 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is TXVUQBYXMPZPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-8-4-14-11(15-5-8)16-6-9(10(17)18)12(7-16)2-1-3-12/h4-5,9H,1-3,6-7H2,(H,17,18).
What are the key properties of 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoropyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 122160559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).