methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate

C13H22N2O3 — CID 58158991

IUPACmethyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](C)C(=O)N21
InChIInChI=1S/C13H22N2O3/c1-9-8-14-7-3-4-10-5-6-11(13(17)18-2)15(10)12(9)16/h9-11,14H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyZPJSDRWOYRQKQG-DCAQKATOSA-N
MW254.33 g/mol
LogP0.54
Rot. Bonds1

About methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate

methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate (PubChem CID 58158991) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
PubChem CID58158991
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](C)C(=O)N21
InChIInChI=1S/C13H22N2O3/c1-9-8-14-7-3-4-10-5-6-11(13(17)18-2)15(10)12(9)16/h9-11,14H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyZPJSDRWOYRQKQG-DCAQKATOSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The IUPAC name of methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate (CID 58158991) is methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate.
What is the SMILES notation for methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The canonical SMILES for methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCCNC[C@H](C)C(=O)N21.
What is the InChIKey of methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
The InChIKey is ZPJSDRWOYRQKQG-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-8-14-7-3-4-10-5-6-11(13(17)18-2)15(10)12(9)16/h9-11,14H,3-8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate?
methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,11aS)-6-methyl-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate is sourced from PubChem (CID 58158991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).