ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C11H16FN3O2 — CID 137408324

IUPACethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCC[C@@H]1C[C@H](F)c2nc(C(=O)OCC)nn21
InChIInChI=1S/C11H16FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyXTTWTAMAWKHJHZ-SFYZADRCSA-N
MW241.27 g/mol
LogP2.21
Rot. Bonds4

About ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 137408324) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID137408324
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Nameethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCC[C@@H]1C[C@H](F)c2nc(C(=O)OCC)nn21
InChIInChI=1S/C11H16FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyXTTWTAMAWKHJHZ-SFYZADRCSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 137408324) is ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCC[C@@H]1C[C@H](F)c2nc(C(=O)OCC)nn21.
What is the InChIKey of ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is XTTWTAMAWKHJHZ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7S)-7-fluoro-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 137408324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).