2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H21N3O2 — CID 79608471

IUPAC2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCCc1cc(N2C3CCC2CC(CC(=O)O)C3)ncn1
InChIInChI=1S/C15H21N3O2/c1-2-11-8-14(17-9-16-11)18-12-3-4-13(18)6-10(5-12)7-15(19)20/h8-10,12-13H,2-7H2,1H3,(H,19,20)
InChIKeyCOOWBQRZAYUCKV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.26
Rot. Bonds4

About 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79608471) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79608471
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCCc1cc(N2C3CCC2CC(CC(=O)O)C3)ncn1
InChIInChI=1S/C15H21N3O2/c1-2-11-8-14(17-9-16-11)18-12-3-4-13(18)6-10(5-12)7-15(19)20/h8-10,12-13H,2-7H2,1H3,(H,19,20)
InChIKeyCOOWBQRZAYUCKV-UHFFFAOYSA-N
XLogP2.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79608471) is 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CCc1cc(N2C3CCC2CC(CC(=O)O)C3)ncn1.
What is the InChIKey of 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is COOWBQRZAYUCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-11-8-14(17-9-16-11)18-12-3-4-13(18)6-10(5-12)7-15(19)20/h8-10,12-13H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79608471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).