(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C23H31N3O6 — CID 146443180

About (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 146443180) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146443180
• Molecular Formula: C23H31N3O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.22
• IUPAC Name: (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2nc(C(C)C)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)nc2c1
• InChI: InChI=1S/C23H31N3O6/c1-13(2)18-19(25-17-10-14(30-7)8-9-16(17)24-18)31-15-11-23(6,20(27)28)26(12-15)21(29)32-22(3,4)5/h8-10,13,15H,11-12H2,1-7H3,(H,27,28)/t15-,23+/m1/s1
• InChIKey: QZZDQILKYCHIOS-CMJOXMDJSA-N
• XLogP: 3.99
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 146443180) is (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COc1ccc2nc(C(C)C)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)nc2c1.

What is the InChIKey of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QZZDQILKYCHIOS-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-13(2)18-19(25-17-10-14(30-7)8-9-16(17)24-18)31-15-11-23(6,20(27)28)26(12-15)21(29)32-22(3,4)5/h8-10,13,15H,11-12H2,1-7H3,(H,27,28)/t15-,23+/m1/s1.

What are the key properties of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146443180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).