4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid

C18H23NO7 — CID 69334242

About 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid

4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid (PubChem CID 69334242) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 69334242
• Molecular Formula: C18H23NO7
• Molecular Weight: 365.38 g/mol
• Exact Mass: 365.15
• IUPAC Name: 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/C18H23NO7/c1-18(2,3)26-17(24)19-8-4-5-12(19)10-25-14-7-6-11(15(20)21)9-13(14)16(22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,20,21)(H,22,23)/t12-/m0/s1
• InChIKey: BUEXGFOUYKLCNF-LBPRGKRZSA-N
• XLogP: 2.86
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.38
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid (CID 69334242) is 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(C(=O)O)cc1C(=O)O.

What is the InChIKey of 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid?

The InChIKey is BUEXGFOUYKLCNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23NO7/c1-18(2,3)26-17(24)19-8-4-5-12(19)10-25-14-7-6-11(15(20)21)9-13(14)16(22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,20,21)(H,22,23)/t12-/m0/s1.

What are the key properties of 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid?

4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 365.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 69334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).