(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C33H44F2N2O4 — CID 44565721

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 44565721) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 44565721
• Molecular Formula: C33H44F2N2O4
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.33
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(OCCO)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C33H44F2N2O4/c34-28-9-7-25(8-10-28)32(41-17-16-38)11-6-23-12-14-36(15-13-23)20-27-21-37(31(33(39)40)18-24-4-5-24)22-30(27)26-2-1-3-29(35)19-26/h1-3,7-10,19,23-24,27,30-32,38H,4-6,11-18,20-22H2,(H,39,40)/t27-,30+,31+,32?/m0/s1
• InChIKey: MDYZZYWYELTBFK-SSMLTGEISA-N
• XLogP: 5.48
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 44565721) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(OCCO)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is MDYZZYWYELTBFK-SSMLTGEISA-N. The full InChI is InChI=1S/C33H44F2N2O4/c34-28-9-7-25(8-10-28)32(41-17-16-38)11-6-23-12-14-36(15-13-23)20-27-21-37(31(33(39)40)18-24-4-5-24)22-30(27)26-2-1-3-29(35)19-26/h1-3,7-10,19,23-24,27,30-32,38H,4-6,11-18,20-22H2,(H,39,40)/t27-,30+,31+,32?/m0/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 570.72 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 44565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).