(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C7H12N2O2 — CID 56774944

IUPAC(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C7H12N2O2/c1-9-2-5-6(3-9)11-4-7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyDHZZWQBEYTXDES-RITPCOANSA-N
MW156.18 g/mol
LogP-1.18
Rot. Bonds

About (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774944) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774944
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C7H12N2O2/c1-9-2-5-6(3-9)11-4-7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyDHZZWQBEYTXDES-RITPCOANSA-N
XLogP-1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774944) is (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is CN1C[C@@H]2OCC(=O)N[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DHZZWQBEYTXDES-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-9-2-5-6(3-9)11-4-7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6+/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 156.18 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).