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

C15H26N2O3 — CID 58159007

IUPACtert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESC[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C15H26N2O3/c1-10-9-16-8-7-11-5-6-12(17(11)13(10)18)14(19)20-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyJXIJZUXDOSMIHV-TUAOUCFPSA-N
MW282.38 g/mol
LogP1.32
Rot. Bonds1

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

tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 58159007) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID58159007
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESC[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C15H26N2O3/c1-10-9-16-8-7-11-5-6-12(17(11)13(10)18)14(19)20-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyJXIJZUXDOSMIHV-TUAOUCFPSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (5S,8S,10aR)-5-methyl-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 tert-butyl (5S,8S,10aR)-5-methyl-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 tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 58159007) is tert-butyl (5S,8S,10aR)-5-methyl-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 tert-butyl (5S,8S,10aR)-5-methyl-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 tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate is C[C@H]1CNCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is JXIJZUXDOSMIHV-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10-9-16-8-7-11-5-6-12(17(11)13(10)18)14(19)20-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
tert-butyl (5S,8S,10aR)-5-methyl-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 282.38 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,8S,10aR)-5-methyl-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 58159007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).