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

C13H15BrN2O — CID 155557964

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H15BrN2O/c14-11-3-1-2-9(6-11)13(17)16-7-10-4-5-15-12(10)8-16/h1-3,6,10,12,15H,4-5,7-8H2/t10-,12+/m0/s1
InChIKeyVZGQUVHJGMTTLC-CMPLNLGQSA-N
MW295.18 g/mol
LogP1.88
Rot. Bonds1

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

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone (PubChem CID 155557964) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone
PubChem CID155557964
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H15BrN2O/c14-11-3-1-2-9(6-11)13(17)16-7-10-4-5-15-12(10)8-16/h1-3,6,10,12,15H,4-5,7-8H2/t10-,12+/m0/s1
InChIKeyVZGQUVHJGMTTLC-CMPLNLGQSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
(3-bromophenyl)-spiro[3-aza-8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylmethanone
CID 157100215
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylfuran-3-yl)methanone
CID 104978935
azetidin-2-yl-(3-bromophenyl)methanone
CID 84701782
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 43603970
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
CID 74881679

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone (CID 155557964) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone?
The InChIKey is VZGQUVHJGMTTLC-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-11-3-1-2-9(6-11)13(17)16-7-10-4-5-15-12(10)8-16/h1-3,6,10,12,15H,4-5,7-8H2/t10-,12+/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone has a molecular weight of 295.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 155557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).