methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate

C30H49NO4Si — CID 71154768

About methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate

methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate (PubChem CID 71154768) has the molecular formula C30H49NO4Si and a molecular weight of 515.81 g/mol. Its IUPAC name is methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
• PubChem CID: 71154768
• Molecular Formula: C30H49NO4Si
• Molecular Weight: 515.81 g/mol
• Exact Mass: 515.34
• IUPAC Name: methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
• SMILES: CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc(N2CCC(=O)[C@@H]2C/C=C\CCCC(=O)OC)cc1
• InChI: InChI=1S/C30H49NO4Si/c1-8-9-12-16-28(35-36(6,7)30(2,3)4)24-18-20-25(21-19-24)31-23-22-27(32)26(31)15-13-10-11-14-17-29(33)34-5/h10,13,18-21,26,28H,8-9,11-12,14-17,22-23H2,1-7H3/b13-10-/t26-,28?/m0/s1
• InChIKey: HAVVUNWQUYEVRC-GLPQMDHLSA-N
• XLogP: 7.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.81
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate (CID 71154768) is methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc(N2CCC(=O)[C@@H]2C/C=C\CCCC(=O)OC)cc1.

What is the InChIKey of methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?

The InChIKey is HAVVUNWQUYEVRC-GLPQMDHLSA-N. The full InChI is InChI=1S/C30H49NO4Si/c1-8-9-12-16-28(35-36(6,7)30(2,3)4)24-18-20-25(21-19-24)31-23-22-27(32)26(31)15-13-10-11-14-17-29(33)34-5/h10,13,18-21,26,28H,8-9,11-12,14-17,22-23H2,1-7H3/b13-10-/t26-,28?/m0/s1.

What are the key properties of methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate?

methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate has a molecular weight of 515.81 g/mol, XLogP of 7.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate is sourced from PubChem (CID 71154768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).