3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H30N2O5 — CID 170880973

About 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880973) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170880973
• Molecular Formula: C20H30N2O5
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.22
• IUPAC Name: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1CN1CCCC1
• InChI: InChI=1S/C20H30N2O5/c1-20(2,3)27-19(25)21-16(18(23)24)12-14-7-8-17(26-4)15(11-14)13-22-9-5-6-10-22/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,21,25)(H,23,24)
• InChIKey: ZUDVBIXOSUIHAQ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880973) is 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1CN1CCCC1.

What is the InChIKey of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is ZUDVBIXOSUIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-19(25)21-16(18(23)24)12-14-7-8-17(26-4)15(11-14)13-22-9-5-6-10-22/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,21,25)(H,23,24).

What are the key properties of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).