tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate

C20H26N4O6 — CID 86791447

About tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 86791447) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 86791447
• Molecular Formula: C20H26N4O6
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.19
• IUPAC Name: tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)NCCC(=O)Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C20H26N4O6/c1-20(2,3)30-19(28)24-10-4-5-14(24)17(26)21-9-8-16(25)22-12-6-7-15-13(11-12)23-18(27)29-15/h6-7,11,14H,4-5,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,27)
• InChIKey: OJQOJEADDLHKPH-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 133.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate (CID 86791447) is tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCCC(=O)Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OJQOJEADDLHKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-20(2,3)30-19(28)24-10-4-5-14(24)17(26)21-9-8-16(25)22-12-6-7-15-13(11-12)23-18(27)29-15/h6-7,11,14H,4-5,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,27).

What are the key properties of tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86791447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).