(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C18H22N2O5 — CID 134714536

About (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134714536) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134714536
• Molecular Formula: C18H22N2O5
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.15
• IUPAC Name: (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• SMILES: COc1cc2c(cc1CN1C[C@@H](Cc3cc(C)no3)[C@@H](O)C1)OCO2
• InChI: InChI=1S/C18H22N2O5/c1-11-3-14(25-19-11)4-12-7-20(9-15(12)21)8-13-5-17-18(24-10-23-17)6-16(13)22-2/h3,5-6,12,15,21H,4,7-10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: QDRDEKFWLHSFFD-DOMZBBRYSA-N
• XLogP: 1.76
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134714536) is (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is COc1cc2c(cc1CN1C[C@@H](Cc3cc(C)no3)[C@@H](O)C1)OCO2.

What is the InChIKey of (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The InChIKey is QDRDEKFWLHSFFD-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-3-14(25-19-11)4-12-7-20(9-15(12)21)8-13-5-17-18(24-10-23-17)6-16(13)22-2/h3,5-6,12,15,21H,4,7-10H2,1-2H3/t12-,15+/m1/s1.

What are the key properties of (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 346.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134714536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).