[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone

C19H25ClN2O2 — CID 126810716

IUPAC[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESCN1C[C@@H]2CN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C[C@@H]2C1
InChIInChI=1S/C19H25ClN2O2/c1-21-10-14-12-22(13-15(14)11-21)18(23)19(6-8-24-9-7-19)16-2-4-17(20)5-3-16/h2-5,14-15H,6-13H2,1H3/t14-,15+
InChIKeyZEMGIWJMVCOHBB-GASCZTMLSA-N
MW348.87 g/mol
LogP2.41
Rot. Bonds2

About [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone (PubChem CID 126810716) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
PubChem CID126810716
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESCN1C[C@@H]2CN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C[C@@H]2C1
InChIInChI=1S/C19H25ClN2O2/c1-21-10-14-12-22(13-15(14)11-21)18(23)19(6-8-24-9-7-19)16-2-4-17(20)5-3-16/h2-5,14-15H,6-13H2,1H3/t14-,15+
InChIKeyZEMGIWJMVCOHBB-GASCZTMLSA-N
XLogP2.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 110138732
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone
CID 70719580
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126814038
2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110250730
[1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78778814
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979880
2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
CID 78891083

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone (CID 126810716) is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone is CN1C[C@@H]2CN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The InChIKey is ZEMGIWJMVCOHBB-GASCZTMLSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-21-10-14-12-22(13-15(14)11-21)18(23)19(6-8-24-9-7-19)16-2-4-17(20)5-3-16/h2-5,14-15H,6-13H2,1H3/t14-,15+.
What are the key properties of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone has a molecular weight of 348.87 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 126810716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).