(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde

C8H12N2O3 — CID 156649005

IUPAC(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
SMILESO=CN1CC[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C8H12N2O3/c11-5-10-2-1-7-6(3-10)9-8(12)4-13-7/h5-7H,1-4H2,(H,9,12)/t6-,7+/m1/s1
InChIKeyYZEYHZSCEMADNC-RQJHMYQMSA-N
MW184.19 g/mol
LogP-1.27
Rot. Bonds1

About (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde

(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde (PubChem CID 156649005) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde.

Molecular Properties

Compound Name(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
PubChem CID156649005
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
SMILESO=CN1CC[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C8H12N2O3/c11-5-10-2-1-7-6(3-10)9-8(12)4-13-7/h5-7H,1-4H2,(H,9,12)/t6-,7+/m1/s1
InChIKeyYZEYHZSCEMADNC-RQJHMYQMSA-N
XLogP-1.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde?
The IUPAC name of (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde (CID 156649005) is (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde.
What is the SMILES notation for (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde?
The canonical SMILES for (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde is O=CN1CC[C@@H]2OCC(=O)N[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde?
The InChIKey is YZEYHZSCEMADNC-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-5-10-2-1-7-6(3-10)9-8(12)4-13-7/h5-7H,1-4H2,(H,9,12)/t6-,7+/m1/s1.
What are the key properties of (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde?
(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of -1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde is sourced from PubChem (CID 156649005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).