3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H42N2O6 — CID 121294704

About 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294704) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 121294704
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H42N2O6/c1-21-18-34(19-22(2)40-21)32(37)28-10-9-26(38-3)16-30(28)33-13-11-23(12-14-33)20-39-27-6-4-5-25(15-27)29(17-31(35)36)24-7-8-24/h4-6,9-10,15-16,21-24,29H,7-8,11-14,17-20H2,1-3H3,(H,35,36)/t21-,22+,29?
• InChIKey: HPUKWLYMPPMPKM-UXPFIZAPSA-N
• XLogP: 5.21
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294704) is 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is HPUKWLYMPPMPKM-UXPFIZAPSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-21-18-34(19-22(2)40-21)32(37)28-10-9-26(38-3)16-30(28)33-13-11-23(12-14-33)20-39-27-6-4-5-25(15-27)29(17-31(35)36)24-7-8-24/h4-6,9-10,15-16,21-24,29H,7-8,11-14,17-20H2,1-3H3,(H,35,36)/t21-,22+,29?.

What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 550.70 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).