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

C13H23N3O3 — CID 161023347

IUPACmethyl (5S,8S,10aR)-5-amino-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](N)C1
InChIInChI=1S/C13H23N3O3/c1-3-15-7-6-9-4-5-11(13(18)19-2)16(9)12(17)10(14)8-15/h9-11H,3-8,14H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyTYQYBRDYJYWNHS-VWYCJHECSA-N
MW269.34 g/mol
LogP-0.43
Rot. Bonds2

About methyl (5S,8S,10aR)-5-amino-3-ethyl-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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 161023347) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-5-amino-3-ethyl-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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID161023347
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl (5S,8S,10aR)-5-amino-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](N)C1
InChIInChI=1S/C13H23N3O3/c1-3-15-7-6-9-4-5-11(13(18)19-2)16(9)12(17)10(14)8-15/h9-11H,3-8,14H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyTYQYBRDYJYWNHS-VWYCJHECSA-N
XLogP-0.43
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (5S,8S,10aR)-5-amino-3-ethyl-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-ethyl-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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 161023347) is methyl (5S,8S,10aR)-5-amino-3-ethyl-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-ethyl-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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is CCN1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](N)C1.
What is the InChIKey of methyl (5S,8S,10aR)-5-amino-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is TYQYBRDYJYWNHS-VWYCJHECSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-15-7-6-9-4-5-11(13(18)19-2)16(9)12(17)10(14)8-15/h9-11H,3-8,14H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-5-amino-3-ethyl-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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 269.34 g/mol, XLogP of -0.43, 2 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-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 161023347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).