tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate

C23H28N4O4 — CID 159325880

About tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 159325880) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 159325880
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc3c(c2)OCCN3c2ncccn2)C1
• InChI: InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-10-7-16(15-26)13-19(28)17-5-6-18-20(14-17)30-12-11-27(18)21-24-8-4-9-25-21/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3/t16-/m0/s1
• InChIKey: QLTUJUMHXLFQCR-INIZCTEOSA-N
• XLogP: 3.84
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate (CID 159325880) is tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc3c(c2)OCCN3c2ncccn2)C1.

What is the InChIKey of tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate?

The InChIKey is QLTUJUMHXLFQCR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-10-7-16(15-26)13-19(28)17-5-6-18-20(14-17)30-12-11-27(18)21-24-8-4-9-25-21/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-oxo-2-(4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159325880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).