methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate

C17H21N3O3S — CID 95339244

About methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate

methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate (PubChem CID 95339244) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
• PubChem CID: 95339244
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
• SMILES: COC(=O)CNC(=O)CCN1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C17H21N3O3S/c1-23-16(22)11-18-15(21)8-10-20-9-4-6-13(20)17-19-12-5-2-3-7-14(12)24-17/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,18,21)/t13-/m0/s1
• InChIKey: YYKASDHFEIWWHE-ZDUSSCGKSA-N
• XLogP: 2.11
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate?

The IUPAC name of methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate (CID 95339244) is methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate.

What is the SMILES notation for methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate?

The canonical SMILES for methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate is COC(=O)CNC(=O)CCN1CCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate?

The InChIKey is YYKASDHFEIWWHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-16(22)11-18-15(21)8-10-20-9-4-6-13(20)17-19-12-5-2-3-7-14(12)24-17/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,18,21)/t13-/m0/s1.

What are the key properties of methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate?

methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate is sourced from PubChem (CID 95339244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).