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

C15H17Cl2NO2 — CID 166893420

IUPAC1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H17Cl2NO2/c16-12-4-5-14(13(17)6-12)20-9-15(19)18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9H2/t10-,11+
InChIKeyMQSQSAOOVBTGKI-PHIMTYICSA-N
MW314.21 g/mol
LogP3.63
Rot. Bonds3

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

1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 166893420) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID166893420
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H17Cl2NO2/c16-12-4-5-14(13(17)6-12)20-9-15(19)18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9H2/t10-,11+
InChIKeyMQSQSAOOVBTGKI-PHIMTYICSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119621544
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 131702200
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 110603811
1-cyclopropyl-4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-2-one
CID 110720754

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 166893420) is 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is MQSQSAOOVBTGKI-PHIMTYICSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-12-4-5-14(13(17)6-12)20-9-15(19)18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9H2/t10-,11+.
What are the key properties of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 314.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 166893420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).