(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H23ClN2O3 — CID 25293843

IUPAC(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(C3CCOCC3)C[C@@H]2N1CCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O3/c19-14-3-1-2-13(10-14)4-7-21-16-11-20(12-17(16)24-18(21)22)15-5-8-23-9-6-15/h1-3,10,15-17H,4-9,11-12H2/t16-,17+/m0/s1
InChIKeyZMAMUOODXUYBEN-DLBZAZTESA-N
MW350.85 g/mol
LogP2.57
Rot. Bonds4

About (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25293843) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25293843
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(C3CCOCC3)C[C@@H]2N1CCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O3/c19-14-3-1-2-13(10-14)4-7-21-16-11-20(12-17(16)24-18(21)22)15-5-8-23-9-6-15/h1-3,10,15-17H,4-9,11-12H2/t16-,17+/m0/s1
InChIKeyZMAMUOODXUYBEN-DLBZAZTESA-N
XLogP2.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25293843) is (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(C3CCOCC3)C[C@@H]2N1CCc1cccc(Cl)c1.
What is the InChIKey of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is ZMAMUOODXUYBEN-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-14-3-1-2-13(10-14)4-7-21-16-11-20(12-17(16)24-18(21)22)15-5-8-23-9-6-15/h1-3,10,15-17H,4-9,11-12H2/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 350.85 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25293843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).