1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone

C18H25NO5 — CID 162637297

IUPAC1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C18H25NO5/c1-21-11-18-10-19(8-14(18)9-24-12-18)17(20)7-13-4-5-15(22-2)16(6-13)23-3/h4-6,14H,7-12H2,1-3H3/t14-,18-/m0/s1
InChIKeyYDMUEZZBZOGQPU-KSSFIOAISA-N
MW335.40 g/mol
LogP1.37
Rot. Bonds6

About 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 162637297) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID162637297
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C18H25NO5/c1-21-11-18-10-19(8-14(18)9-24-12-18)17(20)7-13-4-5-15(22-2)16(6-13)23-3/h4-6,14H,7-12H2,1-3H3/t14-,18-/m0/s1
InChIKeyYDMUEZZBZOGQPU-KSSFIOAISA-N
XLogP1.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 124799034
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 157011056
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 157018225
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162630615
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 157018020

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 162637297) is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone is COC[C@@]12COC[C@@H]1CN(C(=O)Cc1ccc(OC)c(OC)c1)C2.
What is the InChIKey of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is YDMUEZZBZOGQPU-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25NO5/c1-21-11-18-10-19(8-14(18)9-24-12-18)17(20)7-13-4-5-15(22-2)16(6-13)23-3/h4-6,14H,7-12H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 162637297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).