(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium

C8H15NO2 — CID 11321097

IUPAC(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium
SMILESC[C@H]1COC[C@@H]2CCC[N@@+]21[O-]
InChIInChI=1S/C8H15NO2/c1-7-5-11-6-8-3-2-4-9(7,8)10/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyHNNFMEZDLMFXCL-CIUDSAMLSA-N
MW157.21 g/mol
LogP0.88
Rot. Bonds

About (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium

(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium (PubChem CID 11321097) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium.

Molecular Properties

Compound Name(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium
PubChem CID11321097
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium
SMILESC[C@H]1COC[C@@H]2CCC[N@@+]21[O-]
InChIInChI=1S/C8H15NO2/c1-7-5-11-6-8-3-2-4-9(7,8)10/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyHNNFMEZDLMFXCL-CIUDSAMLSA-N
XLogP0.88
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 54448419
(8aS)-5-methoxy-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 134894766
(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 66669454
(7S,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 70265509
(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 70648416
1H-Pyrrolo[2,1-c][1,4]oxazine,hexahydro-4-methyl-,(4S,8aS)-(9CI)
CID 75089140
3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 77160556
7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 77806495
(8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 89115724
(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 89115740
(7S,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 89166156
(7R,8aR)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 90048332

Frequently Asked Questions

What is the IUPAC name of (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium?
The IUPAC name of (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium (CID 11321097) is (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium.
What is the SMILES notation for (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium?
The canonical SMILES for (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium is C[C@H]1COC[C@@H]2CCC[N@@+]21[O-].
What is the InChIKey of (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium?
The InChIKey is HNNFMEZDLMFXCL-CIUDSAMLSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7-5-11-6-8-3-2-4-9(7,8)10/h7-8H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium?
(4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium has a molecular weight of 157.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8aS)-4-methyl-5-oxido-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-5-ium is sourced from PubChem (CID 11321097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).