[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone

C13H22N2O2 — CID 97377566

IUPAC[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C13H22N2O2/c16-13(10-4-2-1-3-5-10)15-6-7-17-12-9-14-8-11(12)15/h10-12,14H,1-9H2/t11-,12+/m0/s1
InChIKeyJNEVIJUTBPENFD-NWDGAFQWSA-N
MW238.33 g/mol
LogP0.77
Rot. Bonds1

About [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone

[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone (PubChem CID 97377566) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone
PubChem CID97377566
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C13H22N2O2/c16-13(10-4-2-1-3-5-10)15-6-7-17-12-9-14-8-11(12)15/h10-12,14H,1-9H2/t11-,12+/m0/s1
InChIKeyJNEVIJUTBPENFD-NWDGAFQWSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone?
The IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone (CID 97377566) is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone.
What is the SMILES notation for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone?
The canonical SMILES for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCO[C@@H]2CNC[C@@H]21.
What is the InChIKey of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone?
The InChIKey is JNEVIJUTBPENFD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N2O2/c16-13(10-4-2-1-3-5-10)15-6-7-17-12-9-14-8-11(12)15/h10-12,14H,1-9H2/t11-,12+/m0/s1.
What are the key properties of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone?
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone has a molecular weight of 238.33 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone is sourced from PubChem (CID 97377566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).