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

C8H17ClN2O — CID 131071096

IUPAC(4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCCN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C8H16N2O.ClH/c1-2-10-3-4-11-8-6-9-5-7(8)10;/h7-9H,2-6H2,1H3;1H/t7-,8-;/m1./s1
InChIKeyKCWQEWOIUOVYNA-SCLLHFNJSA-N
MW192.69 g/mol
LogP0.10
Rot. Bonds1

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

(4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 131071096) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID131071096
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name(4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCCN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C8H16N2O.ClH/c1-2-10-3-4-11-8-6-9-5-7(8)10;/h7-9H,2-6H2,1H3;1H/t7-,8-;/m1./s1
InChIKeyKCWQEWOIUOVYNA-SCLLHFNJSA-N
XLogP0.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 131071096) is (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is CCN1CCO[C@@H]2CNC[C@H]21.Cl.
What is the InChIKey of (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is KCWQEWOIUOVYNA-SCLLHFNJSA-N. The full InChI is InChI=1S/C8H16N2O.ClH/c1-2-10-3-4-11-8-6-9-5-7(8)10;/h7-9H,2-6H2,1H3;1H/t7-,8-;/m1./s1.
What are the key properties of (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 192.69 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 131071096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).