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

C12H20N2O2 — CID 97377565

IUPAC[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H20N2O2/c15-12(9-3-1-2-4-9)14-5-6-16-11-8-13-7-10(11)14/h9-11,13H,1-8H2/t10-,11+/m0/s1
InChIKeyOBAJJDVIEQKVFP-WDEREUQCSA-N
MW224.30 g/mol
LogP0.38
Rot. Bonds1

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

[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone (PubChem CID 97377565) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 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]-cyclopentylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone
PubChem CID97377565
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCO[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H20N2O2/c15-12(9-3-1-2-4-9)14-5-6-16-11-8-13-7-10(11)14/h9-11,13H,1-8H2/t10-,11+/m0/s1
InChIKeyOBAJJDVIEQKVFP-WDEREUQCSA-N
XLogP0.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.38
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]-cyclopentylmethanone?
The IUPAC name of [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone (CID 97377565) is [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone.
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]-cyclopentylmethanone?
The canonical SMILES for [(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone is O=C(C1CCCC1)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]-cyclopentylmethanone?
The InChIKey is OBAJJDVIEQKVFP-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(9-3-1-2-4-9)14-5-6-16-11-8-13-7-10(11)14/h9-11,13H,1-8H2/t10-,11+/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]-cyclopentylmethanone?
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone has a molecular weight of 224.30 g/mol, XLogP of 0.38, 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]-cyclopentylmethanone is sourced from PubChem (CID 97377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).