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

C10H19ClN2OS — CID 120657445

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C10H18N2OS.ClH/c1-7(14-2)10(13)12-5-8-3-11-4-9(8)6-12;/h7-9,11H,3-6H2,1-2H3;1H/t7?,8-,9+;
InChIKeyFGBVJKGYSYCWLB-QGGRMKRSSA-N
MW250.79 g/mol
LogP0.84
Rot. Bonds2

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 120657445) has the molecular formula C10H19ClN2OS and a molecular weight of 250.79 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
PubChem CID120657445
Molecular FormulaC10H19ClN2OS
Molecular Weight250.79 g/mol
Exact Mass250.09
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
SMILESCSC(C)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C10H18N2OS.ClH/c1-7(14-2)10(13)12-5-8-3-11-4-9(8)6-12;/h7-9,11H,3-6H2,1-2H3;1H/t7?,8-,9+;
InChIKeyFGBVJKGYSYCWLB-QGGRMKRSSA-N
XLogP0.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.79
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 119564190
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
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(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
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1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
N-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 120655829
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
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
CID 120658559
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120656919
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride (CID 120657445) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride is CSC(C)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is FGBVJKGYSYCWLB-QGGRMKRSSA-N. The full InChI is InChI=1S/C10H18N2OS.ClH/c1-7(14-2)10(13)12-5-8-3-11-4-9(8)6-12;/h7-9,11H,3-6H2,1-2H3;1H/t7?,8-,9+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 250.79 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 120657445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).