(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid

C₃₇H₄₁NO₅ — CID 159832849

About (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid

(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid (PubChem CID 159832849) has the molecular formula C₃₇H₄₁NO₅ and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
• PubChem CID: 159832849
• Molecular Formula: C₃₇H₄₁NO₅
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.30
• IUPAC Name: (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
• SMILES: C[C@@H](CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OCc2ccccc2)cc1.O=C(O)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C29H33NO2.C8H8O3/c1-23(21-30-18-16-25(17-19-30)20-24-8-4-2-5-9-24)29(31)27-12-14-28(15-13-27)32-22-26-10-6-3-7-11-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-15,23,25H,16-22H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m00/s1
• InChIKey: NNRGGQRYCNLPAR-QZTMYUOUSA-N
• XLogP: 6.84
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?

The IUPAC name of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid (CID 159832849) is (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?

The canonical SMILES for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid is C[C@@H](CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OCc2ccccc2)cc1.O=C(O)[C@@H](O)c1ccccc1.

What is the InChIKey of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?

The InChIKey is NNRGGQRYCNLPAR-QZTMYUOUSA-N. The full InChI is InChI=1S/C29H33NO2.C8H8O3/c1-23(21-30-18-16-25(17-19-30)20-24-8-4-2-5-9-24)29(31)27-12-14-28(15-13-27)32-22-26-10-6-3-7-11-26;9-7(8(10)11)6-4-2-1-3-5-6/h2-15,23,25H,16-22H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m00/s1.

What are the key properties of (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid?

(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid has a molecular weight of 579.74 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 159832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159832849 — identifiers, structure, computed properties (public domain)

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