2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid

C30H41FN2O5 — CID 122581317

About 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid (PubChem CID 122581317) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 122581317
• Molecular Formula: C30H41FN2O5
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.30
• IUPAC Name: 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid
• SMILES: CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](CC(C)C)[C@@H]4CC(=O)O)cc3)CC2)c1
• InChI: InChI=1S/C30H41FN2O5/c1-5-37-24-10-11-26(31)28(17-24)32-14-12-23(13-15-32)38-22-8-6-21(7-9-22)33-19-29(36-4)25(16-20(2)3)27(33)18-30(34)35/h6-11,17,20,23,25,27,29H,5,12-16,18-19H2,1-4H3,(H,34,35)/t25-,27-,29-/m0/s1
• InChIKey: FFSCHIHTCZLAFS-RWPDHJIBSA-N
• XLogP: 5.61
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid (CID 122581317) is 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](CC(C)C)[C@@H]4CC(=O)O)cc3)CC2)c1.

What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid?

The InChIKey is FFSCHIHTCZLAFS-RWPDHJIBSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-5-37-24-10-11-26(31)28(17-24)32-14-12-23(13-15-32)38-22-8-6-21(7-9-22)33-19-29(36-4)25(16-20(2)3)27(33)18-30(34)35/h6-11,17,20,23,25,27,29H,5,12-16,18-19H2,1-4H3,(H,34,35)/t25-,27-,29-/m0/s1.

What are the key properties of 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid?

2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 528.67 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 122581317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).