1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone

C23H26FNO5 — CID 110121542

IUPAC1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C23H26FNO5/c1-27-20-7-4-8-21(28-2)23(20)29-14-22(26)25-12-15-9-10-19(18(15)13-25)30-17-6-3-5-16(24)11-17/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3/t15-,18+,19-/m0/s1
InChIKeyGXNYQAVTPLZHBA-IPELMVKDSA-N
MW415.46 g/mol
LogP3.54
Rot. Bonds7

About 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone

1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone (PubChem CID 110121542) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone
PubChem CID110121542
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C23H26FNO5/c1-27-20-7-4-8-21(28-2)23(20)29-14-22(26)25-12-15-9-10-19(18(15)13-25)30-17-6-3-5-16(24)11-17/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3/t15-,18+,19-/m0/s1
InChIKeyGXNYQAVTPLZHBA-IPELMVKDSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone with MolForge

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Related Compounds

[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110109802
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 172665682
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
2-(3-fluorophenoxy)-1-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 154837948
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70788179
(5-fluoro-2-methoxyphenyl)-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]methanone
CID 110147202
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979927
1-[(3aS,4S,6aR)-4-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrrolidin-1-ylethanone
CID 110109807
(4S)-4-(3-fluorophenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 171700411
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The IUPAC name of 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone (CID 110121542) is 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone is COc1cccc(OC)c1OCC(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The InChIKey is GXNYQAVTPLZHBA-IPELMVKDSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-27-20-7-4-8-21(28-2)23(20)29-14-22(26)25-12-15-9-10-19(18(15)13-25)30-17-6-3-5-16(24)11-17/h3-8,11,15,18-19H,9-10,12-14H2,1-2H3/t15-,18+,19-/m0/s1.
What are the key properties of 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone has a molecular weight of 415.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone is sourced from PubChem (CID 110121542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).