(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H26FN3O3 — CID 56752412

IUPAC(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H26FN3O3/c20-16-4-1-3-15(11-16)12-22-13-17-18(14-22)26-19(24)23(17)6-2-5-21-7-9-25-10-8-21/h1,3-4,11,17-18H,2,5-10,12-14H2/t17-,18+/m0/s1
InChIKeyYLARJBSBWRYFAJ-ZWKOTPCHSA-N
MW363.43 g/mol
LogP1.55
Rot. Bonds6

About (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56752412) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56752412
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C19H26FN3O3/c20-16-4-1-3-15(11-16)12-22-13-17-18(14-22)26-19(24)23(17)6-2-5-21-7-9-25-10-8-21/h1,3-4,11,17-18H,2,5-10,12-14H2/t17-,18+/m0/s1
InChIKeyYLARJBSBWRYFAJ-ZWKOTPCHSA-N
XLogP1.55
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56752412) is (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YLARJBSBWRYFAJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H26FN3O3/c20-16-4-1-3-15(11-16)12-22-13-17-18(14-22)26-19(24)23(17)6-2-5-21-7-9-25-10-8-21/h1,3-4,11,17-18H,2,5-10,12-14H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 363.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56752412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).