1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate

C19H34N2O6 — CID 90944591

About 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 90944591) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 90944591
• Molecular Formula: C19H34N2O6
• Molecular Weight: 386.49 g/mol
• Exact Mass: 386.24
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1CC[C@H](CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H34N2O6/c1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4/h13-14,20H,8-12H2,1-7H3/t13-,14+/m1/s1
• InChIKey: KYDDNCKASRCMCW-KGLIPLIRSA-N
• XLogP: 2.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.49
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate (CID 90944591) is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC[C@H](CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is KYDDNCKASRCMCW-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4/h13-14,20H,8-12H2,1-7H3/t13-,14+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90944591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).