methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C14H23F2N3O3 — CID 166764888

IUPACmethyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCN[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C14H23F2N3O3/c1-17-10-7-18(8-12(15)16)6-5-9-3-4-11(14(21)22-2)19(9)13(10)20/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyGDQQASIYKUUOIG-VWYCJHECSA-N
MW319.35 g/mol
LogP0.08
Rot. Bonds4

About methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 166764888) has the molecular formula C14H23F2N3O3 and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-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)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID166764888
Molecular FormulaC14H23F2N3O3
Molecular Weight319.35 g/mol
Exact Mass319.17
IUPAC Namemethyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCN[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C14H23F2N3O3/c1-17-10-7-18(8-12(15)16)6-5-9-3-4-11(14(21)22-2)19(9)13(10)20/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyGDQQASIYKUUOIG-VWYCJHECSA-N
XLogP0.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-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)-3-(2,2-difluoroethyl)-5-(methylamino)-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)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 166764888) is methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-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)-3-(2,2-difluoroethyl)-5-(methylamino)-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)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is CN[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is GDQQASIYKUUOIG-VWYCJHECSA-N. The full InChI is InChI=1S/C14H23F2N3O3/c1-17-10-7-18(8-12(15)16)6-5-9-3-4-11(14(21)22-2)19(9)13(10)20/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-5-(methylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 166764888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).