(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C20H26FN3O3 — CID 56757719

IUPAC(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C(Cc1ccccc1F)N1C[C@H]2OC(=O)N(CCN3CCCCC3)[C@H]2C1
InChIInChI=1S/C20H26FN3O3/c21-16-7-3-2-6-15(16)12-19(25)23-13-17-18(14-23)27-20(26)24(17)11-10-22-8-4-1-5-9-22/h2-3,6-7,17-18H,1,4-5,8-14H2/t17-,18+/m0/s1
InChIKeyRRNYAUSVXSLXFN-ZWKOTPCHSA-N
MW375.44 g/mol
LogP1.89
Rot. Bonds5

About (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56757719) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56757719
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C(Cc1ccccc1F)N1C[C@H]2OC(=O)N(CCN3CCCCC3)[C@H]2C1
InChIInChI=1S/C20H26FN3O3/c21-16-7-3-2-6-15(16)12-19(25)23-13-17-18(14-23)27-20(26)24(17)11-10-22-8-4-1-5-9-22/h2-3,6-7,17-18H,1,4-5,8-14H2/t17-,18+/m0/s1
InChIKeyRRNYAUSVXSLXFN-ZWKOTPCHSA-N
XLogP1.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25479964
(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133120562
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
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2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
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2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
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CID 127245309
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
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2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
2-(2-fluorophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739662
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
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1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56757719) is (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C(Cc1ccccc1F)N1C[C@H]2OC(=O)N(CCN3CCCCC3)[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is RRNYAUSVXSLXFN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26FN3O3/c21-16-7-3-2-6-15(16)12-19(25)23-13-17-18(14-23)27-20(26)24(17)11-10-22-8-4-1-5-9-22/h2-3,6-7,17-18H,1,4-5,8-14H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 375.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56757719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).