2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid

C26H33Cl2N3O5 — CID 69173207

About 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid

2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid (PubChem CID 69173207) has the molecular formula C26H33Cl2N3O5 and a molecular weight of 538.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
• PubChem CID: 69173207
• Molecular Formula: C26H33Cl2N3O5
• Molecular Weight: 538.47 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
• SMILES: O=C(O)Cc1cc(Cl)c(OCCO)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C26H33Cl2N3O5/c27-19-3-1-17(2-4-19)14-30-7-5-20(6-8-30)29-22-15-31(16-24(22)33)23-13-25(36-10-9-32)21(28)11-18(23)12-26(34)35/h1-4,11,13,20,22,24,29,32-33H,5-10,12,14-16H2,(H,34,35)/t22-,24-/m1/s1
• InChIKey: GNXFCYZXOOGDLA-ISKFKSNPSA-N
• XLogP: 2.80
• TPSA: 105.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid (CID 69173207) is 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(OCCO)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The InChIKey is GNXFCYZXOOGDLA-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5/c27-19-3-1-17(2-4-19)14-30-7-5-20(6-8-30)29-22-15-31(16-24(22)33)23-13-25(36-10-9-32)21(28)11-18(23)12-26(34)35/h1-4,11,13,20,22,24,29,32-33H,5-10,12,14-16H2,(H,34,35)/t22-,24-/m1/s1.

What are the key properties of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid has a molecular weight of 538.47 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 69173207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).