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

C16H20N2OS2 — CID 120658067

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N2OS2/c19-15(18-9-13-7-17-8-14(13)10-18)11-1-3-12(4-2-11)16-20-5-6-21-16/h1-4,13-14,16-17H,5-10H2/t13-,14+
InChIKeyFWINXLGWPJRGBC-OKILXGFUSA-N
MW320.48 g/mol
LogP2.46
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone (PubChem CID 120658067) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone
PubChem CID120658067
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H20N2OS2/c19-15(18-9-13-7-17-8-14(13)10-18)11-1-3-12(4-2-11)16-20-5-6-21-16/h1-4,13-14,16-17H,5-10H2/t13-,14+
InChIKeyFWINXLGWPJRGBC-OKILXGFUSA-N
XLogP2.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
CID 120659487
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
CID 119410263

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]-[4-(1,3-dithiolan-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone (CID 120658067) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone is O=C(c1ccc(C2SCCS2)cc1)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]-[4-(1,3-dithiolan-2-yl)phenyl]methanone?
The InChIKey is FWINXLGWPJRGBC-OKILXGFUSA-N. The full InChI is InChI=1S/C16H20N2OS2/c19-15(18-9-13-7-17-8-14(13)10-18)11-1-3-12(4-2-11)16-20-5-6-21-16/h1-4,13-14,16-17H,5-10H2/t13-,14+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone has a molecular weight of 320.48 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[4-(1,3-dithiolan-2-yl)phenyl]methanone is sourced from PubChem (CID 120658067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).