2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid

C13H17N3O3 — CID 102658060

IUPAC2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ncnc3c2CCC3)C1
InChIInChI=1S/C13H17N3O3/c1-13(19-5-11(17)18)6-16(7-13)12-9-3-2-4-10(9)14-8-15-12/h8H,2-7H2,1H3,(H,17,18)
InChIKeyYNKVRAFYPHKFKU-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.65
Rot. Bonds4

About 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658060) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658060
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ncnc3c2CCC3)C1
InChIInChI=1S/C13H17N3O3/c1-13(19-5-11(17)18)6-16(7-13)12-9-3-2-4-10(9)14-8-15-12/h8H,2-7H2,1H3,(H,17,18)
InChIKeyYNKVRAFYPHKFKU-UHFFFAOYSA-N
XLogP0.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658060) is 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2ncnc3c2CCC3)C1.
What is the InChIKey of 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is YNKVRAFYPHKFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(19-5-11(17)18)6-16(7-13)12-9-3-2-4-10(9)14-8-15-12/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 263.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).