triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C18H16FN5O5 — CID 134302852

IUPACtriazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2
InChIInChI=1S/C18H16FN5O5/c1-3-28-18(27)15(25)13-9(2)14(23-8-10(19)7-12(13)23)17(26)29-24-16-11(21-22-24)5-4-6-20-16/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyRTTHXZZEIURWKD-SNVBAGLBSA-N
MW401.35 g/mol
LogP0.85
Rot. Bonds5

About triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 134302852) has the molecular formula C18H16FN5O5 and a molecular weight of 401.35 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID134302852
Molecular FormulaC18H16FN5O5
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Nametriazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2
InChIInChI=1S/C18H16FN5O5/c1-3-28-18(27)15(25)13-9(2)14(23-8-10(19)7-12(13)23)17(26)29-24-16-11(21-22-24)5-4-6-20-16/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyRTTHXZZEIURWKD-SNVBAGLBSA-N
XLogP0.85
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 134302852) is triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CCOC(=O)C(=O)c1c(C)c(C(=O)On2nnc3cccnc32)n2c1C[C@@H](F)C2.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is RTTHXZZEIURWKD-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16FN5O5/c1-3-28-18(27)15(25)13-9(2)14(23-8-10(19)7-12(13)23)17(26)29-24-16-11(21-22-24)5-4-6-20-16/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 401.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 134302852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).