tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C21H33BrN6O4 — CID 162380736

About tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162380736) has the molecular formula C21H33BrN6O4 and a molecular weight of 513.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 162380736
• Molecular Formula: C21H33BrN6O4
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.17
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCCN2CCOCC2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H33BrN6O4/c1-21(2,3)32-20(29)27-13-15(11-16(27)14-30-4)28-19(17(12-23)18(22)25-28)24-5-6-26-7-9-31-10-8-26/h15-16,24H,5-11,13-14H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CTWPLSJQCNHUKG-JKSUJKDBSA-N
• XLogP: 2.46
• TPSA: 104.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162380736) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCCN2CCOCC2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is CTWPLSJQCNHUKG-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H33BrN6O4/c1-21(2,3)32-20(29)27-13-15(11-16(27)14-30-4)28-19(17(12-23)18(22)25-28)24-5-6-26-7-9-31-10-8-26/h15-16,24H,5-11,13-14H2,1-4H3/t15-,16+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 513.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).