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

C7H16Cl2N2O — CID 155895720

IUPAC(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESCN1C[C@@H]2NCCO[C@@H]2C1.Cl.Cl
InChIInChI=1S/C7H14N2O.2ClH/c1-9-4-6-7(5-9)10-3-2-8-6;;/h6-8H,2-5H2,1H3;2*1H/t6-,7+;;/m0../s1
InChIKeyLECMPEZOTMAWLN-AUCRBCQYSA-N
MW215.12 g/mol
LogP0.13
Rot. Bonds

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

(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride (PubChem CID 155895720) has the molecular formula C7H16Cl2N2O and a molecular weight of 215.12 g/mol. Its IUPAC name is (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
PubChem CID155895720
Molecular FormulaC7H16Cl2N2O
Molecular Weight215.12 g/mol
Exact Mass214.06
IUPAC Name(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESCN1C[C@@H]2NCCO[C@@H]2C1.Cl.Cl
InChIInChI=1S/C7H14N2O.2ClH/c1-9-4-6-7(5-9)10-3-2-8-6;;/h6-8H,2-5H2,1H3;2*1H/t6-,7+;;/m0../s1
InChIKeyLECMPEZOTMAWLN-AUCRBCQYSA-N
XLogP0.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The IUPAC name of (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride (CID 155895720) is (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride.
What is the SMILES notation for (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The canonical SMILES for (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride is CN1C[C@@H]2NCCO[C@@H]2C1.Cl.Cl.
What is the InChIKey of (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The InChIKey is LECMPEZOTMAWLN-AUCRBCQYSA-N. The full InChI is InChI=1S/C7H14N2O.2ClH/c1-9-4-6-7(5-9)10-3-2-8-6;;/h6-8H,2-5H2,1H3;2*1H/t6-,7+;;/m0../s1.
What are the key properties of (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
(4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride has a molecular weight of 215.12 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 155895720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).