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

C19H25FN2O3 — CID 42511685

IUPAC(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-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]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c20-15-5-3-14(4-6-15)2-1-9-22-17-12-21(13-18(17)25-19(22)23)16-7-10-24-11-8-16/h3-6,16-18H,1-2,7-13H2/t17-,18+/m0/s1
InChIKeyOMTDBAROVMPUKI-ZWKOTPCHSA-N
MW348.42 g/mol
LogP2.44
Rot. Bonds5

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

(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42511685) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-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-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42511685
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-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]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c20-15-5-3-14(4-6-15)2-1-9-22-17-12-21(13-18(17)25-19(22)23)16-7-10-24-11-8-16/h3-6,16-18H,1-2,7-13H2/t17-,18+/m0/s1
InChIKeyOMTDBAROVMPUKI-ZWKOTPCHSA-N
XLogP2.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-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-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-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-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42511685) is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-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-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-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-(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]2N1CCCc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is OMTDBAROVMPUKI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-15-5-3-14(4-6-15)2-1-9-22-17-12-21(13-18(17)25-19(22)23)16-7-10-24-11-8-16/h3-6,16-18H,1-2,7-13H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 348.42 g/mol, XLogP of 2.44, 5 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-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42511685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).