(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C15H20F2N2O — CID 133125629

IUPAC(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(F)c(F)c1CN1C[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C15H20F2N2O/c1-18-6-5-10-7-19(9-13(10)18)8-11-14(20-2)4-3-12(16)15(11)17/h3-4,10,13H,5-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyAKUDNXUXUGCNFH-MFKMUULPSA-N
MW282.33 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 133125629) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID133125629
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(F)c(F)c1CN1C[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C15H20F2N2O/c1-18-6-5-10-7-19(9-13(10)18)8-11-14(20-2)4-3-12(16)15(11)17/h3-4,10,13H,5-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyAKUDNXUXUGCNFH-MFKMUULPSA-N
XLogP2.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99952673
1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 70718993
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72867141
1-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-3-methylpiperidine
CID 168511341
(5aS,8aS)-5-benzyl-7-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816529
(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133130442
7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 146989054
2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
CID 81199147
N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72937473
(2S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 99928674
6-(2-fluoroethyl)-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 130611601

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 133125629) is (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is COc1ccc(F)c(F)c1CN1C[C@H]2CCN(C)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is AKUDNXUXUGCNFH-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-18-6-5-10-7-19(9-13(10)18)8-11-14(20-2)4-3-12(16)15(11)17/h3-4,10,13H,5-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 282.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 133125629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).