(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid

C11H13N5O3 — CID 155046925

IUPAC(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)O
InChIInChI=1S/C11H13N5O3/c1-7-2-8(5-16(7)11(17)18)19-9-3-12-10-14-13-6-15(10)4-9/h3-4,6-8H,2,5H2,1H3,(H,17,18)/t7-,8+/m0/s1
InChIKeyFEDHRWLEQHMLJO-JGVFFNPUSA-N
MW263.26 g/mol
LogP0.64
Rot. Bonds2

About (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid

(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid (PubChem CID 155046925) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid
PubChem CID155046925
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)O
InChIInChI=1S/C11H13N5O3/c1-7-2-8(5-16(7)11(17)18)19-9-3-12-10-14-13-6-15(10)4-9/h3-4,6-8H,2,5H2,1H3,(H,17,18)/t7-,8+/m0/s1
InChIKeyFEDHRWLEQHMLJO-JGVFFNPUSA-N
XLogP0.64
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid (CID 155046925) is (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is FEDHRWLEQHMLJO-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-7-2-8(5-16(7)11(17)18)19-9-3-12-10-14-13-6-15(10)4-9/h3-4,6-8H,2,5H2,1H3,(H,17,18)/t7-,8+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid?
(2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).