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

C15H20BrClN2O2 — CID 120655634

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H19BrN2O2.ClH/c1-10(20-14-4-2-13(16)3-5-14)15(19)18-8-11-6-17-7-12(11)9-18;/h2-5,10-12,17H,6-9H2,1H3;1H/t10?,11-,12+;
InChIKeyXPNRARLNSHLYGU-YSEZWWCESA-N
MW375.69 g/mol
LogP2.32
Rot. Bonds3

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride (PubChem CID 120655634) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 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-(4-bromophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
PubChem CID120655634
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C15H19BrN2O2.ClH/c1-10(20-14-4-2-13(16)3-5-14)15(19)18-8-11-6-17-7-12(11)9-18;/h2-5,10-12,17H,6-9H2,1H3;1H/t10?,11-,12+;
InChIKeyXPNRARLNSHLYGU-YSEZWWCESA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 52.32
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-(4-bromophenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

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2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
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2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
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2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
CID 120749772
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
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80707640
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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-(4-bromophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride (CID 120655634) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride.
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-(4-bromophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride?
The InChIKey is XPNRARLNSHLYGU-YSEZWWCESA-N. The full InChI is InChI=1S/C15H19BrN2O2.ClH/c1-10(20-14-4-2-13(16)3-5-14)15(19)18-8-11-6-17-7-12(11)9-18;/h2-5,10-12,17H,6-9H2,1H3;1H/t10?,11-,12+;.
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-(4-bromophenoxy)propan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride has a molecular weight of 375.69 g/mol, XLogP of 2.32, 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-(4-bromophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120655634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).