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

C11H18N2O2 — CID 97377557

IUPAC[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H18N2O2/c14-11(8-2-1-3-8)13-4-5-15-10-7-12-6-9(10)13/h8-10,12H,1-7H2/t9-,10+/m0/s1
InChIKeyHMUSTHUWSRAKMQ-VHSXEESVSA-N
MW210.28 g/mol
LogP-0.01
Rot. Bonds1

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

[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone (PubChem CID 97377557) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 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]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone
PubChem CID97377557
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H18N2O2/c14-11(8-2-1-3-8)13-4-5-15-10-7-12-6-9(10)13/h8-10,12H,1-7H2/t9-,10+/m0/s1
InChIKeyHMUSTHUWSRAKMQ-VHSXEESVSA-N
XLogP-0.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone (CID 97377557) is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone.
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]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone is O=C(C1CCC1)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]-cyclobutylmethanone?
The InChIKey is HMUSTHUWSRAKMQ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18N2O2/c14-11(8-2-1-3-8)13-4-5-15-10-7-12-6-9(10)13/h8-10,12H,1-7H2/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]-cyclobutylmethanone?
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone has a molecular weight of 210.28 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 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]-cyclobutylmethanone is sourced from PubChem (CID 97377557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).