(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H24FN3O4S — CID 42122758

IUPAC(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(S(=O)(=O)N3CCCC3)C[C@@H]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O4S/c19-15-7-5-14(6-8-15)4-3-11-22-16-12-21(13-17(16)26-18(22)23)27(24,25)20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2/t16-,17+/m0/s1
InChIKeyURBLOHDABCTFKV-DLBZAZTESA-N
MW397.47 g/mol
LogP1.60
Rot. Bonds6

About (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42122758) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42122758
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(S(=O)(=O)N3CCCC3)C[C@@H]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O4S/c19-15-7-5-14(6-8-15)4-3-11-22-16-12-21(13-17(16)26-18(22)23)27(24,25)20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2/t16-,17+/m0/s1
InChIKeyURBLOHDABCTFKV-DLBZAZTESA-N
XLogP1.60
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42122758) is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(S(=O)(=O)N3CCCC3)C[C@@H]2N1CCCc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is URBLOHDABCTFKV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24FN3O4S/c19-15-7-5-14(6-8-15)4-3-11-22-16-12-21(13-17(16)26-18(22)23)27(24,25)20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 397.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42122758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).