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

C16H21BrN2OS — CID 120658206

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H21BrN2OS/c1-16(2,21-14-5-3-13(17)4-6-14)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+
InChIKeyCYDPZHUBAOVGNR-TXEJJXNPSA-N
MW369.33 g/mol
LogP3.00
Rot. Bonds3

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one (PubChem CID 120658206) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
PubChem CID120658206
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H21BrN2OS/c1-16(2,21-14-5-3-13(17)4-6-14)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+
InChIKeyCYDPZHUBAOVGNR-TXEJJXNPSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119635318
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-bromophenyl)ethanone
CID 66212767
2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
CID 120948255
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
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
CID 130815525
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120659330
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
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-bromo-4-ethoxybenzene;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;ethane;5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 163811476
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one (CID 120658206) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one is CC(C)(Sc1ccc(Br)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one?
The InChIKey is CYDPZHUBAOVGNR-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-16(2,21-14-5-3-13(17)4-6-14)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one has a molecular weight of 369.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one is sourced from PubChem (CID 120658206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).