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

C13H15BrClFN2O — CID 120657413

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)c(Br)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14BrFN2O.ClH/c14-11-3-8(1-2-12(11)15)13(18)17-6-9-4-16-5-10(9)7-17;/h1-3,9-10,16H,4-7H2;1H/t9-,10+;
InChIKeyHTNBTXPWPDUWBJ-JMVWIVNTSA-N
MW349.63 g/mol
LogP2.30
Rot. Bonds1

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride (PubChem CID 120657413) has the molecular formula C13H15BrClFN2O and a molecular weight of 349.63 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
PubChem CID120657413
Molecular FormulaC13H15BrClFN2O
Molecular Weight349.63 g/mol
Exact Mass348.00
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(F)c(Br)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14BrFN2O.ClH/c14-11-3-8(1-2-12(11)15)13(18)17-6-9-4-16-5-10(9)7-17;/h1-3,9-10,16H,4-7H2;1H/t9-,10+;
InChIKeyHTNBTXPWPDUWBJ-JMVWIVNTSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 52.30
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]-(3-bromo-4-fluorophenyl)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]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
3-azabicyclo[3.1.0]hexan-3-yl-(4-bromo-3-fluorophenyl)methanone
CID 162788159
(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120657187
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891

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]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [(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) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)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]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride is Cl.O=C(c1ccc(F)c(Br)c1)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]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The InChIKey is HTNBTXPWPDUWBJ-JMVWIVNTSA-N. The full InChI is InChI=1S/C13H14BrFN2O.ClH/c14-11-3-8(1-2-12(11)15)13(18)17-6-9-4-16-5-10(9)7-17;/h1-3,9-10,16H,4-7H2;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]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride has a molecular weight of 349.63 g/mol, XLogP of 2.30, 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]-(3-bromo-4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120657413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).