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

C12H21N3O3 — CID 59549249

IUPACmethyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCN[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C12H21N3O3/c1-13-9-7-14-6-5-8-3-4-10(12(17)18-2)15(8)11(9)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeySEQXHHNHISOVLB-UTLUCORTSA-N
MW255.32 g/mol
LogP-0.90
Rot. Bonds2

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

methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 59549249) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID59549249
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCN[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C12H21N3O3/c1-13-9-7-14-6-5-8-3-4-10(12(17)18-2)15(8)11(9)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeySEQXHHNHISOVLB-UTLUCORTSA-N
XLogP-0.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[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-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 59549249) is methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is CN[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is SEQXHHNHISOVLB-UTLUCORTSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-13-9-7-14-6-5-8-3-4-10(12(17)18-2)15(8)11(9)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 255.32 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 59549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).