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

C19H22N2O2S — CID 134705842

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

(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134705842) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134705842
• Molecular Formula: C19H22N2O2S
• Molecular Weight: 342.46 g/mol
• Exact Mass: 342.14
• IUPAC Name: (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(Cc3c(C)sc4ccccc34)C[C@@H]2O)on1
• InChI: InChI=1S/C19H22N2O2S/c1-12-7-15(23-20-12)8-14-9-21(11-18(14)22)10-17-13(2)24-19-6-4-3-5-16(17)19/h3-7,14,18,22H,8-11H2,1-2H3/t14-,18+/m1/s1
• InChIKey: KRPMXOYRAASWGP-KDOFPFPSSA-N
• XLogP: 3.54
• TPSA: 49.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134705842) is (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

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

The canonical SMILES for (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3c(C)sc4ccccc34)C[C@@H]2O)on1.

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

The InChIKey is KRPMXOYRAASWGP-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-7-15(23-20-12)8-14-9-21(11-18(14)22)10-17-13(2)24-19-6-4-3-5-16(17)19/h3-7,14,18,22H,8-11H2,1-2H3/t14-,18+/m1/s1.

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

(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 342.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134705842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).