methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate

C30H54ClNO3Si — CID 66993378

About methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate

methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate (PubChem CID 66993378) has the molecular formula C30H54ClNO3Si and a molecular weight of 540.31 g/mol. Its IUPAC name is methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate
• PubChem CID: 66993378
• Molecular Formula: C30H54ClNO3Si
• Molecular Weight: 540.31 g/mol
• Exact Mass: 539.36
• IUPAC Name: methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@H](Cl)CCN1CCCC(O[Si](C)(C)C(C)(C)C)C1(CC2CC2)CCC1
• InChI: InChI=1S/C30H54ClNO3Si/c1-29(2,3)36(5,6)35-27(30(19-12-20-30)23-24-16-17-24)14-11-21-32-22-18-25(31)26(32)13-9-7-8-10-15-28(33)34-4/h7,9,24-27H,8,10-23H2,1-6H3/b9-7-/t25-,26-,27?/m1/s1
• InChIKey: UWDVVHBBJFTNBH-LKSKWELRSA-N
• XLogP: 8.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.31
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate (CID 66993378) is methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@H](Cl)CCN1CCCC(O[Si](C)(C)C(C)(C)C)C1(CC2CC2)CCC1.

What is the InChIKey of methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate?

The InChIKey is UWDVVHBBJFTNBH-LKSKWELRSA-N. The full InChI is InChI=1S/C30H54ClNO3Si/c1-29(2,3)36(5,6)35-27(30(19-12-20-30)23-24-16-17-24)14-11-21-32-22-18-25(31)26(32)13-9-7-8-10-15-28(33)34-4/h7,9,24-27H,8,10-23H2,1-6H3/b9-7-/t25-,26-,27?/m1/s1.

What are the key properties of methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate?

methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate has a molecular weight of 540.31 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate is sourced from PubChem (CID 66993378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).