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

C14H19N3O2 — CID 79609128

IUPAC2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCc1nccc(N2C3CCC2CC(CC(=O)O)C3)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-5-4-13(16-9)17-11-2-3-12(17)7-10(6-11)8-14(18)19/h4-5,10-12H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyPRPFYJYWPRTUTM-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds3

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

2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79609128) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79609128
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCc1nccc(N2C3CCC2CC(CC(=O)O)C3)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-5-4-13(16-9)17-11-2-3-12(17)7-10(6-11)8-14(18)19/h4-5,10-12H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyPRPFYJYWPRTUTM-UHFFFAOYSA-N
XLogP2.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79609128) is 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is Cc1nccc(N2C3CCC2CC(CC(=O)O)C3)n1.
What is the InChIKey of 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is PRPFYJYWPRTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-15-5-4-13(16-9)17-11-2-3-12(17)7-10(6-11)8-14(18)19/h4-5,10-12H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79609128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).