methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate

C19H25NO5S — CID 99982196

About methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982196) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
• PubChem CID: 99982196
• Molecular Formula: C19H25NO5S
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.15
• IUPAC Name: methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
• SMILES: COC(=O)CS[C@@H]1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)C1
• InChI: InChI=1S/C19H25NO5S/c1-19(2)9-13-5-4-6-15(18(13)25-19)24-11-16(21)20-8-7-14(10-20)26-12-17(22)23-3/h4-6,14H,7-12H2,1-3H3/t14-/m1/s1
• InChIKey: ZFDJQTKHMYNUFB-CQSZACIVSA-N
• XLogP: 2.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate?

The IUPAC name of methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982196) is methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate.

What is the SMILES notation for methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate?

The canonical SMILES for methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)C1.

What is the InChIKey of methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate?

The InChIKey is ZFDJQTKHMYNUFB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-19(2)9-13-5-4-6-15(18(13)25-19)24-11-16(21)20-8-7-14(10-20)26-12-17(22)23-3/h4-6,14H,7-12H2,1-3H3/t14-/m1/s1.

What are the key properties of methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate?

methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 379.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).