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

C10H19ClN2O — CID 130621763

IUPAC(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC=CCCN1CCO[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C10H18N2O.ClH/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12;/h2,9-11H,1,3-8H2;1H/t9-,10+;/m1./s1
InChIKeyMHRRUAVMQYVUIO-UXQCFNEQSA-N
MW218.73 g/mol
LogP0.66
Rot. Bonds3

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

(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 130621763) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID130621763
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC=CCCN1CCO[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C10H18N2O.ClH/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12;/h2,9-11H,1,3-8H2;1H/t9-,10+;/m1./s1
InChIKeyMHRRUAVMQYVUIO-UXQCFNEQSA-N
XLogP0.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 130621763) is (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is C=CCCN1CCO[C@H]2CNC[C@H]21.Cl.
What is the InChIKey of (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is MHRRUAVMQYVUIO-UXQCFNEQSA-N. The full InChI is InChI=1S/C10H18N2O.ClH/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12;/h2,9-11H,1,3-8H2;1H/t9-,10+;/m1./s1.
What are the key properties of (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 218.73 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 130621763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).