(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C23H24N4O4 — CID 8572641

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8572641) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8572641
• Molecular Formula: C23H24N4O4
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.18
• IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCn2nnc3ccccc3c2=O)CC1=O
• InChI: InChI=1S/C23H24N4O4/c1-3-15(2)17-8-5-7-11-20(17)26-13-16(12-21(26)28)23(30)31-14-27-22(29)18-9-4-6-10-19(18)24-25-27/h4-11,15-16H,3,12-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: LUFKMPGRDWZBRI-HOTGVXAUSA-N
• XLogP: 2.86
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 8572641) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCn2nnc3ccccc3c2=O)CC1=O.

What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is LUFKMPGRDWZBRI-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-3-15(2)17-8-5-7-11-20(17)26-13-16(12-21(26)28)23(30)31-14-27-22(29)18-9-4-6-10-19(18)24-25-27/h4-11,15-16H,3,12-14H2,1-2H3/t15-,16-/m0/s1.

What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8572641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).