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

C12H18N4O4 — CID 162638832

IUPAC[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCOc1nc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)nn1C
InChIInChI=1S/C12H18N4O4/c1-15-11(19-2)13-9(14-15)10(18)16-3-8-4-20-7-12(8,5-16)6-17/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1
InChIKeyABWFANBQXPNXCH-UFBFGSQYSA-N
MW282.30 g/mol
LogP-1.10
Rot. Bonds3

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

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 162638832) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID162638832
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCOc1nc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)nn1C
InChIInChI=1S/C12H18N4O4/c1-15-11(19-2)13-9(14-15)10(18)16-3-8-4-20-7-12(8,5-16)6-17/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1
InChIKeyABWFANBQXPNXCH-UFBFGSQYSA-N
XLogP-1.10
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone (CID 162638832) is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone is COc1nc(C(=O)N2C[C@H]3COC[C@@]3(CO)C2)nn1C.
What is the InChIKey of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is ABWFANBQXPNXCH-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15-11(19-2)13-9(14-15)10(18)16-3-8-4-20-7-12(8,5-16)6-17/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 282.30 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 162638832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).