tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C21H24ClN5O3 — CID 118657445

About tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 118657445) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 118657445
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(Cl)nc2N)C1
• InChI: InChI=1S/C21H24ClN5O3/c1-21(2,3)30-20(28)27-9-8-14(11-27)12-29-19-18(24)26-17(22)16(25-19)15-6-4-13(10-23)5-7-15/h4-7,14H,8-9,11-12H2,1-3H3,(H2,24,26)/t14-/m1/s1
• InChIKey: ZOXUDBKZXOOKDL-CQSZACIVSA-N
• XLogP: 3.89
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 118657445) is tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(Cl)nc2N)C1.

What is the InChIKey of tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is ZOXUDBKZXOOKDL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-21(2,3)30-20(28)27-9-8-14(11-27)12-29-19-18(24)26-17(22)16(25-19)15-6-4-13(10-23)5-7-15/h4-7,14H,8-9,11-12H2,1-3H3,(H2,24,26)/t14-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118657445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).