(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide

C23H27N3O4S — CID 39986105

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide (PubChem CID 39986105) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide
• PubChem CID: 39986105
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C23H27N3O4S/c27-22-12-16(15-26(22)17-5-6-19-20(13-17)30-10-9-29-19)23(28)24-14-18(21-4-3-11-31-21)25-7-1-2-8-25/h3-6,11,13,16,18H,1-2,7-10,12,14-15H2,(H,24,28)/t16-,18-/m1/s1
• InChIKey: IJWMSYXUGFWSMN-SJLPKXTDSA-N
• XLogP: 2.83
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide (CID 39986105) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide is O=C(NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide?

The InChIKey is IJWMSYXUGFWSMN-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22-12-16(15-26(22)17-5-6-19-20(13-17)30-10-9-29-19)23(28)24-14-18(21-4-3-11-31-21)25-7-1-2-8-25/h3-6,11,13,16,18H,1-2,7-10,12,14-15H2,(H,24,28)/t16-,18-/m1/s1.

What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide?

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 39986105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).