[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone

C11H15N3O2 — CID 97377550

IUPAC[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H15N3O2/c15-11(8-2-1-3-13-8)14-4-5-16-10-7-12-6-9(10)14/h1-3,9-10,12-13H,4-7H2/t9-,10+/m0/s1
InChIKeySCVUUXPFQYCYST-VHSXEESVSA-N
MW221.26 g/mol
LogP-0.17
Rot. Bonds1

About [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone

[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97377550) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97377550
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H15N3O2/c15-11(8-2-1-3-13-8)14-4-5-16-10-7-12-6-9(10)14/h1-3,9-10,12-13H,4-7H2/t9-,10+/m0/s1
InChIKeySCVUUXPFQYCYST-VHSXEESVSA-N
XLogP-0.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone (CID 97377550) is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCO[C@@H]2CNC[C@@H]21.
What is the InChIKey of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is SCVUUXPFQYCYST-VHSXEESVSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-11(8-2-1-3-13-8)14-4-5-16-10-7-12-6-9(10)14/h1-3,9-10,12-13H,4-7H2/t9-,10+/m0/s1.
What are the key properties of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone?
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 221.26 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97377550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).