1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

C18H23N3O4 — CID 157011409

IUPAC1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1cccc2[nH]c(COCC(=O)N3C[C@H]4COC[C@@]4(CO)C3)nc12
InChIInChI=1S/C18H23N3O4/c1-12-3-2-4-14-17(12)20-15(19-14)7-24-8-16(23)21-5-13-6-25-11-18(13,9-21)10-22/h2-4,13,22H,5-11H2,1H3,(H,19,20)/t13-,18-/m0/s1
InChIKeyDUGUILMORBJUGT-UGSOOPFHSA-N
MW345.40 g/mol
LogP0.86
Rot. Bonds5

About 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (PubChem CID 157011409) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
PubChem CID157011409
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1cccc2[nH]c(COCC(=O)N3C[C@H]4COC[C@@]4(CO)C3)nc12
InChIInChI=1S/C18H23N3O4/c1-12-3-2-4-14-17(12)20-15(19-14)7-24-8-16(23)21-5-13-6-25-11-18(13,9-21)10-22/h2-4,13,22H,5-11H2,1H3,(H,19,20)/t13-,18-/m0/s1
InChIKeyDUGUILMORBJUGT-UGSOOPFHSA-N
XLogP0.86
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The IUPAC name of 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (CID 157011409) is 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is Cc1cccc2[nH]c(COCC(=O)N3C[C@H]4COC[C@@]4(CO)C3)nc12.
What is the InChIKey of 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The InChIKey is DUGUILMORBJUGT-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-3-2-4-14-17(12)20-15(19-14)7-24-8-16(23)21-5-13-6-25-11-18(13,9-21)10-22/h2-4,13,22H,5-11H2,1H3,(H,19,20)/t13-,18-/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone has a molecular weight of 345.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is sourced from PubChem (CID 157011409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).