3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H24BrNO5 — CID 113241112

About 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 113241112) has the molecular formula C18H24BrNO5 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 113241112
• Molecular Formula: C18H24BrNO5
• Molecular Weight: 414.30 g/mol
• Exact Mass: 413.08
• IUPAC Name: 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc(Br)c(CC2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C18H24BrNO5/c1-17(2,3)25-16(23)20-8-7-18(11-20,15(21)22)10-12-9-13(24-4)5-6-14(12)19/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,22)
• InChIKey: XTDXRSPYLPLBQZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.30
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 113241112) is 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COc1ccc(Br)c(CC2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XTDXRSPYLPLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO5/c1-17(2,3)25-16(23)20-8-7-18(11-20,15(21)22)10-12-9-13(24-4)5-6-14(12)19/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,22).

What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 414.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113241112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).