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

C14H18N2O4S — CID 155986876

IUPAC(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)cc1
InChIInChI=1S/C14H18N2O4S/c1-21(18,19)11-4-2-10(3-5-11)6-16-7-12-13(8-16)20-9-14(17)15-12/h2-5,12-13H,6-9H2,1H3,(H,15,17)/t12-,13-/m0/s1
InChIKeyOLSHUUMREPVEMN-STQMWFEESA-N
MW310.38 g/mol
LogP-0.21
Rot. Bonds3

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

(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 155986876) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID155986876
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)cc1
InChIInChI=1S/C14H18N2O4S/c1-21(18,19)11-4-2-10(3-5-11)6-16-7-12-13(8-16)20-9-14(17)15-12/h2-5,12-13H,6-9H2,1H3,(H,15,17)/t12-,13-/m0/s1
InChIKeyOLSHUUMREPVEMN-STQMWFEESA-N
XLogP-0.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 155986876) is (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is CS(=O)(=O)c1ccc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is OLSHUUMREPVEMN-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-21(18,19)11-4-2-10(3-5-11)6-16-7-12-13(8-16)20-9-14(17)15-12/h2-5,12-13H,6-9H2,1H3,(H,15,17)/t12-,13-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 310.38 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 155986876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).