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

C9H17ClN2O — CID 130610225

IUPAC(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC=CCN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C9H16N2O.ClH/c1-2-3-11-4-5-12-9-7-10-6-8(9)11;/h2,8-10H,1,3-7H2;1H/t8-,9-;/m1./s1
InChIKeyLZDGELQWUVLHAK-VTLYIQCISA-N
MW204.70 g/mol
LogP0.27
Rot. Bonds2

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

(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 130610225) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID130610225
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC=CCN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C9H16N2O.ClH/c1-2-3-11-4-5-12-9-7-10-6-8(9)11;/h2,8-10H,1,3-7H2;1H/t8-,9-;/m1./s1
InChIKeyLZDGELQWUVLHAK-VTLYIQCISA-N
XLogP0.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.27
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,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 130610225) is (4aR,7aR)-4-prop-2-enyl-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-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is C=CCN1CCO[C@@H]2CNC[C@H]21.Cl.
What is the InChIKey of (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is LZDGELQWUVLHAK-VTLYIQCISA-N. The full InChI is InChI=1S/C9H16N2O.ClH/c1-2-3-11-4-5-12-9-7-10-6-8(9)11;/h2,8-10H,1,3-7H2;1H/t8-,9-;/m1./s1.
What are the key properties of (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 204.70 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 130610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).