(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C9H15NO2 — CID 102036186

IUPAC(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESCC1(C)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H15NO2/c1-9(2)8(11)10-5-3-4-7(10)6-12-9/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyJCKFEEOWHROZLA-ZETCQYMHSA-N
MW169.22 g/mol
LogP0.79
Rot. Bonds

About (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 102036186) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
PubChem CID102036186
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESCC1(C)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H15NO2/c1-9(2)8(11)10-5-3-4-7(10)6-12-9/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyJCKFEEOWHROZLA-ZETCQYMHSA-N
XLogP0.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 102036186) is (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is CC1(C)OC[C@@H]2CCCN2C1=O.
What is the InChIKey of (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The InChIKey is JCKFEEOWHROZLA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2)8(11)10-5-3-4-7(10)6-12-9/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 169.22 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 102036186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).