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

C23H29FN6O3 — CID 118669561

About tert-butyl (2S)-2-[[5-amino-4-cyano-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-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118669561) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-amino-4-cyano-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-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118669561
• Molecular Formula: C23H29FN6O3
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.23
• IUPAC Name: tert-butyl (2S)-2-[[5-amino-4-cyano-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)Oc2ccc(F)cc21
• InChI: InChI=1S/C23H29FN6O3/c1-23(2,3)33-22(31)29-9-5-6-15(29)12-30-21(26)16(11-25)20(27-30)19-13-28(4)17-10-14(24)7-8-18(17)32-19/h7-8,10,15,19H,5-6,9,12-13,26H2,1-4H3/t15-,19?/m0/s1
• InChIKey: DAMZOJOYTSCRES-FUKCDUGKSA-N
• XLogP: 3.45
• TPSA: 109.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-amino-4-cyano-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-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 118669561) is tert-butyl (2S)-2-[[5-amino-4-cyano-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-cyano-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-cyano-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)Oc2ccc(F)cc21.

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

The InChIKey is DAMZOJOYTSCRES-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2,3)33-22(31)29-9-5-6-15(29)12-30-21(26)16(11-25)20(27-30)19-13-28(4)17-10-14(24)7-8-18(17)32-19/h7-8,10,15,19H,5-6,9,12-13,26H2,1-4H3/t15-,19?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-amino-4-cyano-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-cyano-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 456.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-amino-4-cyano-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 118669561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).