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

C9H16N2O — CID 130610226

IUPAC(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC=CCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O/c1-2-3-11-4-5-12-9-7-10-6-8(9)11/h2,8-10H,1,3-7H2/t8-,9-/m1/s1
InChIKeyYIJHNJVLJFQVCC-RKDXNWHRSA-N
MW168.24 g/mol
LogP-0.16
Rot. Bonds2

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

(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 130610226) has the molecular formula C9H16N2O and a molecular weight of 168.24 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.

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
PubChem CID130610226
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC=CCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O/c1-2-3-11-4-5-12-9-7-10-6-8(9)11/h2,8-10H,1,3-7H2/t8-,9-/m1/s1
InChIKeyYIJHNJVLJFQVCC-RKDXNWHRSA-N
XLogP-0.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.16
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?
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 (CID 130610226) is (4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
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?
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 is C=CCN1CCO[C@@H]2CNC[C@H]21.
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?
The InChIKey is YIJHNJVLJFQVCC-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-11-4-5-12-9-7-10-6-8(9)11/h2,8-10H,1,3-7H2/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?
(4aR,7aR)-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 168.24 g/mol, XLogP of -0.16, 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 is sourced from PubChem (CID 130610226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).