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

C10H18N2O — CID 130621764

IUPAC(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC=CCCN1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C10H18N2O/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12/h2,9-11H,1,3-8H2/t9-,10+/m1/s1
InChIKeyLMNUVVKKIQXDBZ-ZJUUUORDSA-N
MW182.27 g/mol
LogP0.24
Rot. Bonds3

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

(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 130621764) has the molecular formula C10H18N2O and a molecular weight of 182.27 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.

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
PubChem CID130621764
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC=CCCN1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C10H18N2O/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12/h2,9-11H,1,3-8H2/t9-,10+/m1/s1
InChIKeyLMNUVVKKIQXDBZ-ZJUUUORDSA-N
XLogP0.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 19969874
4-ethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 68019253
6-ethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 68238912
(4aS,7aR)-6-ethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 68309121
4-[(Z,2E)-2-ethylidenepent-3-enyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 88558640
(4aS,7aR)-6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 100023655
(4aR,7aR)-6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 100023656
6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 102571104
6-ethyl-2,3-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 117685043
4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 118410167
2,3-dimethyl-6-propyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 118906437
4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 123563928

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?
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 (CID 130621764) is (4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
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?
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 is C=CCCN1CCO[C@H]2CNC[C@H]21.
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?
The InChIKey is LMNUVVKKIQXDBZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-3-4-12-5-6-13-10-8-11-7-9(10)12/h2,9-11H,1,3-8H2/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?
(4aR,7aS)-4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 182.27 g/mol, XLogP of 0.24, 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 is sourced from PubChem (CID 130621764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).