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

C17H23ClN2O2 — CID 110121493

IUPAC1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@@H]2CC[C@H](Oc3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H23ClN2O2/c1-19(2)11-17(21)20-9-12-3-8-16(15(12)10-20)22-14-6-4-13(18)5-7-14/h4-7,12,15-16H,3,8-11H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyRPYWXILIBLKBKR-MAZHCROVSA-N
MW322.84 g/mol
LogP2.52
Rot. Bonds4

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

1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone (PubChem CID 110121493) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
PubChem CID110121493
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@@H]2CC[C@H](Oc3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H23ClN2O2/c1-19(2)11-17(21)20-9-12-3-8-16(15(12)10-20)22-14-6-4-13(18)5-7-14/h4-7,12,15-16H,3,8-11H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyRPYWXILIBLKBKR-MAZHCROVSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 110138732
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-(dimethylamino)ethanone
CID 95205970
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556
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
[4-(4-chlorophenoxy)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-methylcarbamate
CID 13320217
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-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142116
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
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
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
2-(4-chlorophenoxy)-1-[4-(oxolan-3-yl)piperidin-1-yl]ethanone
CID 136530092

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone (CID 110121493) is 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1C[C@@H]2CC[C@H](Oc3ccc(Cl)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The InChIKey is RPYWXILIBLKBKR-MAZHCROVSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-19(2)11-17(21)20-9-12-3-8-16(15(12)10-20)22-14-6-4-13(18)5-7-14/h4-7,12,15-16H,3,8-11H2,1-2H3/t12-,15+,16-/m0/s1.
What are the key properties of 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone has a molecular weight of 322.84 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 110121493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).