methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride

C18H27Cl2FN2O2 — CID 171330429

IUPACmethyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
SMILESCOC(=O)CCCN1C[C@@H]2CN(C)[C@@H](c3cccc(F)c3)[C@@H]2C1.Cl.Cl
InChIInChI=1S/C18H25FN2O2.2ClH/c1-20-10-14-11-21(8-4-7-17(22)23-2)12-16(14)18(20)13-5-3-6-15(19)9-13;;/h3,5-6,9,14,16,18H,4,7-8,10-12H2,1-2H3;2*1H/t14-,16+,18-;;/m0../s1
InChIKeyUKROEEWAVYCZGL-QDICLJOVSA-N
MW393.33 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride

methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride (PubChem CID 171330429) has the molecular formula C18H27Cl2FN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
PubChem CID171330429
Molecular FormulaC18H27Cl2FN2O2
Molecular Weight393.33 g/mol
Exact Mass392.14
IUPAC Namemethyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
SMILESCOC(=O)CCCN1C[C@@H]2CN(C)[C@@H](c3cccc(F)c3)[C@@H]2C1.Cl.Cl
InChIInChI=1S/C18H25FN2O2.2ClH/c1-20-10-14-11-21(8-4-7-17(22)23-2)12-16(14)18(20)13-5-3-6-15(19)9-13;;/h3,5-6,9,14,16,18H,4,7-8,10-12H2,1-2H3;2*1H/t14-,16+,18-;;/m0../s1
InChIKeyUKROEEWAVYCZGL-QDICLJOVSA-N
XLogP3.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride with MolForge

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Related Compounds

1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171713414
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171386661
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728
1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
CID 171329921
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912590
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
methyl 4-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]butanoate
CID 155918484
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708029
(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329841
4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride?
The IUPAC name of methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride (CID 171330429) is methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride.
What is the SMILES notation for methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride?
The canonical SMILES for methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride is COC(=O)CCCN1C[C@@H]2CN(C)[C@@H](c3cccc(F)c3)[C@@H]2C1.Cl.Cl.
What is the InChIKey of methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride?
The InChIKey is UKROEEWAVYCZGL-QDICLJOVSA-N. The full InChI is InChI=1S/C18H25FN2O2.2ClH/c1-20-10-14-11-21(8-4-7-17(22)23-2)12-16(14)18(20)13-5-3-6-15(19)9-13;;/h3,5-6,9,14,16,18H,4,7-8,10-12H2,1-2H3;2*1H/t14-,16+,18-;;/m0../s1.
What are the key properties of methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride?
methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride has a molecular weight of 393.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride is sourced from PubChem (CID 171330429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).