2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H18N4O3 — CID 107589422

IUPAC2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)Nc1cncnc1
InChIInChI=1S/C14H18N4O3/c19-13(20)5-9-3-11-1-2-12(4-9)18(11)14(21)17-10-6-15-8-16-7-10/h6-9,11-12H,1-5H2,(H,17,21)(H,19,20)
InChIKeyDVIACKWZSSNQPP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.73
Rot. Bonds3

About 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 107589422) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID107589422
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)Nc1cncnc1
InChIInChI=1S/C14H18N4O3/c19-13(20)5-9-3-11-1-2-12(4-9)18(11)14(21)17-10-6-15-8-16-7-10/h6-9,11-12H,1-5H2,(H,17,21)(H,19,20)
InChIKeyDVIACKWZSSNQPP-UHFFFAOYSA-N
XLogP1.73
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 107589422) is 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)Nc1cncnc1.
What is the InChIKey of 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is DVIACKWZSSNQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13(20)5-9-3-11-1-2-12(4-9)18(11)14(21)17-10-6-15-8-16-7-10/h6-9,11-12H,1-5H2,(H,17,21)(H,19,20).
What are the key properties of 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(pyrimidin-5-ylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 107589422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).