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

C11H16FN3O2 — CID 137412556

IUPACethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](C(C)C)C[C@@H]2F
InChIInChI=1S/C11H16FN3O2/c1-4-17-11(16)9-13-10-7(12)5-8(6(2)3)15(10)14-9/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyCNCZSVSXVMOVPJ-YUMQZZPRSA-N
MW241.27 g/mol
LogP2.07
Rot. Bonds3

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

ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 137412556) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID137412556
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Nameethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](C(C)C)C[C@@H]2F
InChIInChI=1S/C11H16FN3O2/c1-4-17-11(16)9-13-10-7(12)5-8(6(2)3)15(10)14-9/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyCNCZSVSXVMOVPJ-YUMQZZPRSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 137412556) is ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)[C@H](C(C)C)C[C@@H]2F.
What is the InChIKey of ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is CNCZSVSXVMOVPJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-4-17-11(16)9-13-10-7(12)5-8(6(2)3)15(10)14-9/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl (5S,7S)-7-fluoro-5-propan-2-yl-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 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7S)-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 137412556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).