methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate

C14H22N2O4 — CID 170222840

IUPACmethyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2CN(C(C)=O)CCCC(=O)N21
InChIInChI=1S/C14H22N2O4/c1-10(17)15-7-3-4-13(18)16-11(8-14(19)20-2)5-6-12(16)9-15/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyKYEIUKSSDCYKTE-NWDGAFQWSA-N
MW282.34 g/mol
LogP0.55
Rot. Bonds2

About methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate

methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate (PubChem CID 170222840) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate
PubChem CID170222840
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2CN(C(C)=O)CCCC(=O)N21
InChIInChI=1S/C14H22N2O4/c1-10(17)15-7-3-4-13(18)16-11(8-14(19)20-2)5-6-12(16)9-15/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyKYEIUKSSDCYKTE-NWDGAFQWSA-N
XLogP0.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate?
The IUPAC name of methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate (CID 170222840) is methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate?
The canonical SMILES for methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate is COC(=O)C[C@@H]1CC[C@@H]2CN(C(C)=O)CCCC(=O)N21.
What is the InChIKey of methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate?
The InChIKey is KYEIUKSSDCYKTE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(17)15-7-3-4-13(18)16-11(8-14(19)20-2)5-6-12(16)9-15/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate?
methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate has a molecular weight of 282.34 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocin-8-yl]acetate is sourced from PubChem (CID 170222840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).