(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C15H20N2O2S — CID 11130113

IUPAC(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC[C@@H]1CO[C@@]2(C)[C@@H](Sc3ccccc3N)CC(=O)N12
InChIInChI=1S/C15H20N2O2S/c1-3-10-9-19-15(2)13(8-14(18)17(10)15)20-12-7-5-4-6-11(12)16/h4-7,10,13H,3,8-9,16H2,1-2H3/t10-,13+,15+/m1/s1
InChIKeyIDRYUIWSCSIOSH-DGFSRKRXSA-N
MW292.40 g/mol
LogP2.49
Rot. Bonds3

About (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 11130113) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID11130113
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC[C@@H]1CO[C@@]2(C)[C@@H](Sc3ccccc3N)CC(=O)N12
InChIInChI=1S/C15H20N2O2S/c1-3-10-9-19-15(2)13(8-14(18)17(10)15)20-12-7-5-4-6-11(12)16/h4-7,10,13H,3,8-9,16H2,1-2H3/t10-,13+,15+/m1/s1
InChIKeyIDRYUIWSCSIOSH-DGFSRKRXSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 11130113) is (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC[C@@H]1CO[C@@]2(C)[C@@H](Sc3ccccc3N)CC(=O)N12.
What is the InChIKey of (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is IDRYUIWSCSIOSH-DGFSRKRXSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-10-9-19-15(2)13(8-14(18)17(10)15)20-12-7-5-4-6-11(12)16/h4-7,10,13H,3,8-9,16H2,1-2H3/t10-,13+,15+/m1/s1.
What are the key properties of (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 292.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 11130113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).