tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C19H26N2O5 — CID 96555875

About tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96555875) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 96555875
• Molecular Formula: C19H26N2O5
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.18
• IUPAC Name: tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C19H26N2O5/c1-19(2,3)26-18(23)21-10-6-7-13(21)11-20-17(22)16-12-24-14-8-4-5-9-15(14)25-16/h4-5,8-9,13,16H,6-7,10-12H2,1-3H3,(H,20,22)/t13-,16-/m1/s1
• InChIKey: MYVIGGGVAAROKN-CZUORRHYSA-N
• XLogP: 2.34
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 96555875) is tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)[C@H]1COc2ccccc2O1.

What is the InChIKey of tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is MYVIGGGVAAROKN-CZUORRHYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(23)21-10-6-7-13(21)11-20-17(22)16-12-24-14-8-4-5-9-15(14)25-16/h4-5,8-9,13,16H,6-7,10-12H2,1-3H3,(H,20,22)/t13-,16-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).