[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C38H49NO10 — CID 158132980

About [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 158132980) has the molecular formula C38H49NO10 and a molecular weight of 679.81 g/mol. Its IUPAC name is [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 158132980
• Molecular Formula: C38H49NO10
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.34
• IUPAC Name: [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(OC)c1)c1cccc(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C38H49NO10/c1-9-32(40)47-24-38(6,7)34(42)35(43)39-20-11-10-15-29(39)36(44)48-30(19-18-26-17-16-25(2)31(21-26)45-8)27-13-12-14-28(22-27)46-23-33(41)49-37(3,4)5/h9,12-14,16-17,21-22,29-30H,1,10-11,15,18-20,23-24H2,2-8H3/t29-,30+/m0/s1
• InChIKey: UUJWQGXZFKALAT-XZWHSSHBSA-N
• XLogP: 5.65
• TPSA: 134.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 158132980) is [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(OC)c1)c1cccc(OCC(=O)OC(C)(C)C)c1.

What is the InChIKey of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is UUJWQGXZFKALAT-XZWHSSHBSA-N. The full InChI is InChI=1S/C38H49NO10/c1-9-32(40)47-24-38(6,7)34(42)35(43)39-20-11-10-15-29(39)36(44)48-30(19-18-26-17-16-25(2)31(21-26)45-8)27-13-12-14-28(22-27)46-23-33(41)49-37(3,4)5/h9,12-14,16-17,21-22,29-30H,1,10-11,15,18-20,23-24H2,2-8H3/t29-,30+/m0/s1.

What are the key properties of [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 679.81 g/mol, XLogP of 5.65, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 158132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).