(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

C₂₀H₂₀BrNO₅ — CID 156766662

About (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 156766662) has the molecular formula C₂₀H₂₀BrNO₅ and a molecular weight of 434.29 g/mol. Its IUPAC name is (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
• PubChem CID: 156766662
• Molecular Formula: C₂₀H₂₀BrNO₅
• Molecular Weight: 434.29 g/mol
• Exact Mass: 433.05
• IUPAC Name: (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
• SMILES: O=C(OCc1ccccc1)[C@H]1C[C@H](Cc2cccc(Br)c2)C(O)N1C(=O)O
• InChI: InChI=1S/C20H20BrNO5/c21-16-8-4-7-14(10-16)9-15-11-17(22(18(15)23)20(25)26)19(24)27-12-13-5-2-1-3-6-13/h1-8,10,15,17-18,23H,9,11-12H2,(H,25,26)/t15-,17+,18?/m0/s1
• InChIKey: YOMITCNCXIPJMF-CTDRKSARSA-N
• XLogP: 3.42
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.29
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (CID 156766662) is (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is O=C(OCc1ccccc1)[C@H]1C[C@H](Cc2cccc(Br)c2)C(O)N1C(=O)O.

What is the InChIKey of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?

The InChIKey is YOMITCNCXIPJMF-CTDRKSARSA-N. The full InChI is InChI=1S/C20H20BrNO5/c21-16-8-4-7-14(10-16)9-15-11-17(22(18(15)23)20(25)26)19(24)27-12-13-5-2-1-3-6-13/h1-8,10,15,17-18,23H,9,11-12H2,(H,25,26)/t15-,17+,18?/m0/s1.

What are the key properties of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?

(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 434.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156766662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156766662 — identifiers, structure, computed properties (public domain)

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