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

C11H14BrClN2OS — CID 120659073

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H13BrN2OS.ClH/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14;/h1-2,7-8,13H,3-6H2;1H/t7-,8+;
InChIKeyAEJMHCZSHDASKN-KVZVIFLMSA-N
MW337.67 g/mol
LogP2.22
Rot. Bonds1

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride (PubChem CID 120659073) has the molecular formula C11H14BrClN2OS and a molecular weight of 337.67 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
PubChem CID120659073
Molecular FormulaC11H14BrClN2OS
Molecular Weight337.67 g/mol
Exact Mass335.97
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H13BrN2OS.ClH/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14;/h1-2,7-8,13H,3-6H2;1H/t7-,8+;
InChIKeyAEJMHCZSHDASKN-KVZVIFLMSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-bromophenyl)thiophen-2-yl]methanone;hydrochloride
CID 120656367
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120656350
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
(5-bromothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66372043
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 120656340
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 120658448
(5-bromothiophen-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705475
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 66211793
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120657413
(5-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563118

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride (CID 120659073) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Br)s1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride?
The InChIKey is AEJMHCZSHDASKN-KVZVIFLMSA-N. The full InChI is InChI=1S/C11H13BrN2OS.ClH/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14;/h1-2,7-8,13H,3-6H2;1H/t7-,8+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride has a molecular weight of 337.67 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120659073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).