[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium

C13H22F2N3O3+ — CID 156868853

IUPAC[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H]([NH3+])C(=O)N21
InChIInChI=1S/C13H21F2N3O3/c1-21-13(20)10-3-2-8-4-5-17(7-11(14)15)6-9(16)12(19)18(8)10/h8-11H,2-7,16H2,1H3/p+1/t8-,9+,10+/m1/s1
InChIKeyWJUPHEMGVTVTKM-UTLUCORTSA-O
MW306.33 g/mol
LogP-0.90
Rot. Bonds3

About [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium

[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium (PubChem CID 156868853) has the molecular formula C13H22F2N3O3+ and a molecular weight of 306.33 g/mol. Its IUPAC name is [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium.

Molecular Properties

Compound Name[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium
PubChem CID156868853
Molecular FormulaC13H22F2N3O3+
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H]([NH3+])C(=O)N21
InChIInChI=1S/C13H21F2N3O3/c1-21-13(20)10-3-2-8-4-5-17(7-11(14)15)6-9(16)12(19)18(8)10/h8-11H,2-7,16H2,1H3/p+1/t8-,9+,10+/m1/s1
InChIKeyWJUPHEMGVTVTKM-UTLUCORTSA-O
XLogP-0.90
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium?
The IUPAC name of [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium (CID 156868853) is [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium.
What is the SMILES notation for [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium?
The canonical SMILES for [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium is COC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H]([NH3+])C(=O)N21.
What is the InChIKey of [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium?
The InChIKey is WJUPHEMGVTVTKM-UTLUCORTSA-O. The full InChI is InChI=1S/C13H21F2N3O3/c1-21-13(20)10-3-2-8-4-5-17(7-11(14)15)6-9(16)12(19)18(8)10/h8-11H,2-7,16H2,1H3/p+1/t8-,9+,10+/m1/s1.
What are the key properties of [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium?
[(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium has a molecular weight of 306.33 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,10aR)-3-(2,2-difluoroethyl)-8-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]azanium is sourced from PubChem (CID 156868853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).