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

C13H18N2O — CID 10856960

IUPAC(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C13H18N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1
InChIKeyGXVSLYAKJGKRCK-QWHCGFSZSA-N
MW218.30 g/mol
LogP0.86
Rot. Bonds2

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

(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 10856960) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID10856960
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C13H18N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1
InChIKeyGXVSLYAKJGKRCK-QWHCGFSZSA-N
XLogP0.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 10856960) is (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2CCO[C@@H]3CNC[C@@H]32)cc1.
What is the InChIKey of (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is GXVSLYAKJGKRCK-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 218.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 10856960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).