(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H20FN3O3 — CID 25281145

IUPAC(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3ccnc(CO)c3)C[C@@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3/c20-14-3-1-13(2-4-14)6-8-23-17-10-22(11-18(17)26-19(23)25)16-5-7-21-15(9-16)12-24/h1-5,7,9,17-18,24H,6,8,10-12H2/t17-,18+/m0/s1
InChIKeyCYVDXSZPYYQDDX-ZWKOTPCHSA-N
MW357.39 g/mol
LogP1.97
Rot. Bonds5

About (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25281145) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25281145
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3ccnc(CO)c3)C[C@@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3/c20-14-3-1-13(2-4-14)6-8-23-17-10-22(11-18(17)26-19(23)25)16-5-7-21-15(9-16)12-24/h1-5,7,9,17-18,24H,6,8,10-12H2/t17-,18+/m0/s1
InChIKeyCYVDXSZPYYQDDX-ZWKOTPCHSA-N
XLogP1.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42528161
(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 26393699
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133134023
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133111506
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133119865
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133133269
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
(4-pyrrolidin-1-yl-2-pyridinyl)methanol
CID 61253003
[4-[2-(hydroxymethyl)-4-pyridinyl]morpholin-2-yl]methanol
CID 81218721
[4-(3,6-dihydro-2H-pyridin-1-yl)-2-pyridinyl]methanol
CID 114412365
(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25281145) is (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(c3ccnc(CO)c3)C[C@@H]2N1CCc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is CYVDXSZPYYQDDX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-14-3-1-13(2-4-14)6-8-23-17-10-22(11-18(17)26-19(23)25)16-5-7-21-15(9-16)12-24/h1-5,7,9,17-18,24H,6,8,10-12H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 357.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25281145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).