1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C17H23NO2 — CID 155983177

IUPAC1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(C(C)=O)C[C@H]23)c1
InChIInChI=1S/C17H23NO2/c1-12(19)18-10-15-7-6-14(17(15)11-18)8-13-4-3-5-16(9-13)20-2/h3-5,9,14-15,17H,6-8,10-11H2,1-2H3/t14-,15-,17-/m1/s1
InChIKeyQDBOWSIXZNUHNC-BFYDXBDKSA-N
MW273.38 g/mol
LogP2.74
Rot. Bonds3

About 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 155983177) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID155983177
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(C(C)=O)C[C@H]23)c1
InChIInChI=1S/C17H23NO2/c1-12(19)18-10-15-7-6-14(17(15)11-18)8-13-4-3-5-16(9-13)20-2/h3-5,9,14-15,17H,6-8,10-11H2,1-2H3/t14-,15-,17-/m1/s1
InChIKeyQDBOWSIXZNUHNC-BFYDXBDKSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
CID 110096890
[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 110138771
1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
CID 110096901
3-[(3-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 64909880
[2-[(3-methoxyphenyl)methyl]cyclobutyl]methanamine
CID 81011141
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
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155839772
1-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-2-methylsulfanylethanone
CID 45248287
2-hydroxy-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 165419211
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 155983177) is 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is COc1cccc(C[C@H]2CC[C@@H]3CN(C(C)=O)C[C@H]23)c1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is QDBOWSIXZNUHNC-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(19)18-10-15-7-6-14(17(15)11-18)8-13-4-3-5-16(9-13)20-2/h3-5,9,14-15,17H,6-8,10-11H2,1-2H3/t14-,15-,17-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 155983177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).