methyl (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-carboxylate

C13H21F2N3O3 — CID 156868854

IUPACmethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)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/t8-,9+,10+/m1/s1
InChIKeyWJUPHEMGVTVTKM-UTLUCORTSA-N
MW305.33 g/mol
LogP-0.18
Rot. Bonds3

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 156868854) has the molecular formula C13H21F2N3O3 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID156868854
Molecular FormulaC13H21F2N3O3
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)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/t8-,9+,10+/m1/s1
InChIKeyWJUPHEMGVTVTKM-UTLUCORTSA-N
XLogP-0.18
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 156868854) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](N)C(=O)N21.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is WJUPHEMGVTVTKM-UTLUCORTSA-N. 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/t8-,9+,10+/m1/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 305.33 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 156868854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).