(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride

C13H19Cl3N2O — CID 154919733

IUPAC(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1
InChIInChI=1S/C13H17ClN2O.2ClH/c14-10-3-1-9(2-4-10)13-7-16-6-11(15)5-12(16)8-17-13;;/h1-4,11-13H,5-8,15H2;2*1H/t11-,12+,13-;;/m1../s1
InChIKeyLZIRGZBIGZAGGM-IODZREEDSA-N
MW325.67 g/mol
LogP2.66
Rot. Bonds1

About (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride

(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride (PubChem CID 154919733) has the molecular formula C13H19Cl3N2O and a molecular weight of 325.67 g/mol. Its IUPAC name is (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride
PubChem CID154919733
Molecular FormulaC13H19Cl3N2O
Molecular Weight325.67 g/mol
Exact Mass324.06
IUPAC Name(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1
InChIInChI=1S/C13H17ClN2O.2ClH/c14-10-3-1-9(2-4-10)13-7-16-6-11(15)5-12(16)8-17-13;;/h1-4,11-13H,5-8,15H2;2*1H/t11-,12+,13-;;/m1../s1
InChIKeyLZIRGZBIGZAGGM-IODZREEDSA-N
XLogP2.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride?
The IUPAC name of (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride (CID 154919733) is (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride.
What is the SMILES notation for (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride?
The canonical SMILES for (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride is Cl.Cl.N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1.
What is the InChIKey of (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride?
The InChIKey is LZIRGZBIGZAGGM-IODZREEDSA-N. The full InChI is InChI=1S/C13H17ClN2O.2ClH/c14-10-3-1-9(2-4-10)13-7-16-6-11(15)5-12(16)8-17-13;;/h1-4,11-13H,5-8,15H2;2*1H/t11-,12+,13-;;/m1../s1.
What are the key properties of (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride?
(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride has a molecular weight of 325.67 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride is sourced from PubChem (CID 154919733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).