[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium

C13H20F2N3O3+ — CID 168753450

IUPAC[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium
SMILESC=[O+]C(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)C(=O)N21
InChIInChI=1S/C13H20F2N3O3/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,1-7,16H2/q+1/t8-,9+,10+/m1/s1
InChIKeyROFRDRQXRLOXSZ-UTLUCORTSA-N
MW304.32 g/mol
LogP-0.46
Rot. Bonds3

About [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium

[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium (PubChem CID 168753450) has the molecular formula C13H20F2N3O3+ and a molecular weight of 304.32 g/mol. Its IUPAC name is [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium.

Molecular Properties

Compound Name[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium
PubChem CID168753450
Molecular FormulaC13H20F2N3O3+
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium
SMILESC=[O+]C(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)C(=O)N21
InChIInChI=1S/C13H20F2N3O3/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,1-7,16H2/q+1/t8-,9+,10+/m1/s1
InChIKeyROFRDRQXRLOXSZ-UTLUCORTSA-N
XLogP-0.46
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium?
The IUPAC name of [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium (CID 168753450) is [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium.
What is the SMILES notation for [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium?
The canonical SMILES for [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium is C=[O+]C(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)C(=O)N21.
What is the InChIKey of [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium?
The InChIKey is ROFRDRQXRLOXSZ-UTLUCORTSA-N. The full InChI is InChI=1S/C13H20F2N3O3/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,1-7,16H2/q+1/t8-,9+,10+/m1/s1.
What are the key properties of [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium?
[(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium has a molecular weight of 304.32 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,10aR)-5-amino-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]-methylideneoxidanium is sourced from PubChem (CID 168753450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).