(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H18N2O4S — CID 56775216

IUPAC(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H18N2O4S/c1-21(18,19)15-8-12-13(9-15)20-10-14(17)16(12)7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyGQWWFXRFSODPIS-OLZOCXBDSA-N
MW310.37 g/mol
LogP0.06
Rot. Bonds3

About (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775216) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775216
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H18N2O4S/c1-21(18,19)15-8-12-13(9-15)20-10-14(17)16(12)7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyGQWWFXRFSODPIS-OLZOCXBDSA-N
XLogP0.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775216) is (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is GQWWFXRFSODPIS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-21(18,19)15-8-12-13(9-15)20-10-14(17)16(12)7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 310.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzyl-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).