(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C21H21NO3S — CID 59764798

IUPAC(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1C(S(=O)c2ccccc2)C[C@@]2(C3CC3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C21H21NO3S/c23-20-19(26(24)17-9-5-2-6-10-17)13-21(16-11-12-16)22(20)18(14-25-21)15-7-3-1-4-8-15/h1-10,16,18-19H,11-14H2/t18-,19?,21+,26?/m1/s1
InChIKeyKMCQTKXAULGYHV-HFAGJRCMSA-N
MW367.47 g/mol
LogP3.27
Rot. Bonds4

About (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 59764798) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID59764798
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1C(S(=O)c2ccccc2)C[C@@]2(C3CC3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C21H21NO3S/c23-20-19(26(24)17-9-5-2-6-10-17)13-21(16-11-12-16)22(20)18(14-25-21)15-7-3-1-4-8-15/h1-10,16,18-19H,11-14H2/t18-,19?,21+,26?/m1/s1
InChIKeyKMCQTKXAULGYHV-HFAGJRCMSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 59764798) is (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1C(S(=O)c2ccccc2)C[C@@]2(C3CC3)OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is KMCQTKXAULGYHV-HFAGJRCMSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-20-19(26(24)17-9-5-2-6-10-17)13-21(16-11-12-16)22(20)18(14-25-21)15-7-3-1-4-8-15/h1-10,16,18-19H,11-14H2/t18-,19?,21+,26?/m1/s1.
What are the key properties of (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-6-(benzenesulfinyl)-7a-cyclopropyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 59764798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).