2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid

C33H39NO10 — CID 146352436

About 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid

2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid (PubChem CID 146352436) has the molecular formula C33H39NO10 and a molecular weight of 609.67 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid
• PubChem CID: 146352436
• Molecular Formula: C33H39NO10
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.26
• IUPAC Name: 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccc(OC)c1)c1cccc(OCC(=O)O)c1
• InChI: InChI=1S/C33H39NO10/c1-5-29(37)43-21-33(2,3)30(38)31(39)34-17-7-6-14-26(34)32(40)44-27(16-15-22-10-8-12-24(18-22)41-4)23-11-9-13-25(19-23)42-20-28(35)36/h5,8-13,18-19,26-27H,1,6-7,14-17,20-21H2,2-4H3,(H,35,36)/t26-,27+/m0/s1
• InChIKey: DUIQHGHJTYAISG-RRPNLBNLSA-N
• XLogP: 4.08
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid (CID 146352436) is 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccc(OC)c1)c1cccc(OCC(=O)O)c1.

What is the InChIKey of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid?

The InChIKey is DUIQHGHJTYAISG-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H39NO10/c1-5-29(37)43-21-33(2,3)30(38)31(39)34-17-7-6-14-26(34)32(40)44-27(16-15-22-10-8-12-24(18-22)41-4)23-11-9-13-25(19-23)42-20-28(35)36/h5,8-13,18-19,26-27H,1,6-7,14-17,20-21H2,2-4H3,(H,35,36)/t26-,27+/m0/s1.

What are the key properties of 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid?

2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid has a molecular weight of 609.67 g/mol, XLogP of 4.08, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxy-3-(3-methoxyphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 146352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).