methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate

C32H51NO5Si — CID 56834636

About methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate

methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate (PubChem CID 56834636) has the molecular formula C32H51NO5Si and a molecular weight of 557.85 g/mol. Its IUPAC name is methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate
• PubChem CID: 56834636
• Molecular Formula: C32H51NO5Si
• Molecular Weight: 557.85 g/mol
• Exact Mass: 557.35
• IUPAC Name: methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate
• SMILES: COCc1cccc(C[C@@H](/C=C/[C@H]2CCC(=O)N2CCC2(CCCC(=O)OC)CC2)O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C32H51NO5Si/c1-31(2,3)39(6,7)38-28(23-25-10-8-11-26(22-25)24-36-4)15-13-27-14-16-29(34)33(27)21-20-32(18-19-32)17-9-12-30(35)37-5/h8,10-11,13,15,22,27-28H,9,12,14,16-21,23-24H2,1-7H3/b15-13+/t27-,28+/m0/s1
• InChIKey: AZDWCOQYRQCQBB-DGOQJICFSA-N
• XLogP: 6.83
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate?

The IUPAC name of methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate (CID 56834636) is methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate.

What is the SMILES notation for methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate?

The canonical SMILES for methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate is COCc1cccc(C[C@@H](/C=C/[C@H]2CCC(=O)N2CCC2(CCCC(=O)OC)CC2)O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate?

The InChIKey is AZDWCOQYRQCQBB-DGOQJICFSA-N. The full InChI is InChI=1S/C32H51NO5Si/c1-31(2,3)39(6,7)38-28(23-25-10-8-11-26(22-25)24-36-4)15-13-27-14-16-29(34)33(27)21-20-32(18-19-32)17-9-12-30(35)37-5/h8,10-11,13,15,22,27-28H,9,12,14,16-21,23-24H2,1-7H3/b15-13+/t27-,28+/m0/s1.

What are the key properties of methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate?

methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate has a molecular weight of 557.85 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[2-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoate is sourced from PubChem (CID 56834636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).