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

C15H18Cl2N2O2 — CID 120659100

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H18Cl2N2O2/c1-9(21-14-3-2-12(16)4-13(14)17)15(20)19-7-10-5-18-6-11(10)8-19/h2-4,9-11,18H,5-8H2,1H3/t9?,10-,11+
InChIKeyMKAGFHQYAUNNPU-FGWVZKOKSA-N
MW329.23 g/mol
LogP2.44
Rot. Bonds3

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one (PubChem CID 120659100) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
PubChem CID120659100
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H18Cl2N2O2/c1-9(21-14-3-2-12(16)4-13(14)17)15(20)19-7-10-5-18-6-11(10)8-19/h2-4,9-11,18H,5-8H2,1H3/t9?,10-,11+
InChIKeyMKAGFHQYAUNNPU-FGWVZKOKSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-(2,4-dichlorophenoxy)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 60559245
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
2-(2,4-dichlorophenoxy)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 42949362

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one (CID 120659100) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The InChIKey is MKAGFHQYAUNNPU-FGWVZKOKSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-9(21-14-3-2-12(16)4-13(14)17)15(20)19-7-10-5-18-6-11(10)8-19/h2-4,9-11,18H,5-8H2,1H3/t9?,10-,11+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one has a molecular weight of 329.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 120659100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).