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

C13H16BrClN2O — CID 120659098

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-15-6-10(9)8-16;/h1-4,9-10,15H,5-8H2;1H/t9-,10+;
InChIKeyRQHYWYHNGFFNKW-JMVWIVNTSA-N
MW331.64 g/mol
LogP2.16
Rot. Bonds1

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride (PubChem CID 120659098) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
PubChem CID120659098
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-15-6-10(9)8-16;/h1-4,9-10,15H,5-8H2;1H/t9-,10+;
InChIKeyRQHYWYHNGFFNKW-JMVWIVNTSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)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]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
CID 120656529
[(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
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 120659023
[(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
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1H-indol-3-yl)methanone
CID 66210625
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 120655698
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
CID 66212765

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]-(2-bromophenyl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride (CID 120659098) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)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]-(2-bromophenyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride is Cl.O=C(c1ccccc1Br)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]-(2-bromophenyl)methanone;hydrochloride?
The InChIKey is RQHYWYHNGFFNKW-JMVWIVNTSA-N. The full InChI is InChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-11(12)13(17)16-7-9-5-15-6-10(9)8-16;/h1-4,9-10,15H,5-8H2;1H/t9-,10+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride has a molecular weight of 331.64 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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]-(2-bromophenyl)methanone;hydrochloride is sourced from PubChem (CID 120659098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).