tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

C23H31FN6O4 — CID 118669541

About tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118669541) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118669541
• Molecular Formula: C23H31FN6O4
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.24
• IUPAC Name: tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CN1CC(c2nn(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2ccc(F)cc21
• InChI: InChI=1S/C23H31FN6O4/c1-23(2,3)34-22(32)29-9-5-6-14(29)11-30-20(25)18(21(26)31)19(27-30)17-12-28(4)15-10-13(24)7-8-16(15)33-17/h7-8,10,14,17H,5-6,9,11-12,25H2,1-4H3,(H2,26,31)/t14-,17?/m0/s1
• InChIKey: ZQSSPJSPCICKMH-MBIQTGHCSA-N
• XLogP: 2.67
• TPSA: 128.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 118669541) is tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is CN1CC(c2nn(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2ccc(F)cc21.

What is the InChIKey of tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is ZQSSPJSPCICKMH-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-23(2,3)34-22(32)29-9-5-6-14(29)11-30-20(25)18(21(26)31)19(27-30)17-12-28(4)15-10-13(24)7-8-16(15)33-17/h7-8,10,14,17H,5-6,9,11-12,25H2,1-4H3,(H2,26,31)/t14-,17?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118669541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).