1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one

C9H16N2O2 — CID 97403222

IUPAC1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2CON[C@@H]2C1
InChIInChI=1S/C9H16N2O2/c1-6(2)9(12)11-3-7-5-13-10-8(7)4-11/h6-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyYZVQCFVQQRULIG-JGVFFNPUSA-N
MW184.24 g/mol
LogP0.00
Rot. Bonds1

About 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one

1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one (PubChem CID 97403222) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one
PubChem CID97403222
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2CON[C@@H]2C1
InChIInChI=1S/C9H16N2O2/c1-6(2)9(12)11-3-7-5-13-10-8(7)4-11/h6-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyYZVQCFVQQRULIG-JGVFFNPUSA-N
XLogP0.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one (CID 97403222) is 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H]2CON[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one?
The InChIKey is YZVQCFVQQRULIG-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(2)9(12)11-3-7-5-13-10-8(7)4-11/h6-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one?
1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one has a molecular weight of 184.24 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).