DVPSASDILOCUKU-BFLUCZKCSA-N

C₃₀H₄₃ClN₂O₅Si — CID 86666750

About DVPSASDILOCUKU-BFLUCZKCSA-N

DVPSASDILOCUKU-BFLUCZKCSA-N (PubChem CID 86666750) has the molecular formula C₃₀H₄₃ClN₂O₅Si and a molecular weight of 575.22 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: DVPSASDILOCUKU-BFLUCZKCSA-N
• PubChem CID: 86666750
• Molecular Formula: C₃₀H₄₃ClN₂O₅Si
• Molecular Weight: 575.22 g/mol
• Exact Mass: 574.26
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H43ClN2O5Si/c1-29(2,3)37-28(35)33-23(18-20-10-12-21(13-11-20)27(34)36-7)15-16-24(33)26(22-14-17-25(31)32-19-22)38-39(8,9)30(4,5)6/h10-14,17,19,23-24,26H,15-16,18H2,1-9H3/t23-,24+,26+/m0/s1
• InChIKey: DVPSASDILOCUKU-BFLUCZKCSA-N
• XLogP: 7.60
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.22
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DVPSASDILOCUKU-BFLUCZKCSA-N?

The IUPAC name of DVPSASDILOCUKU-BFLUCZKCSA-N (CID 86666750) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for DVPSASDILOCUKU-BFLUCZKCSA-N?

The canonical SMILES for DVPSASDILOCUKU-BFLUCZKCSA-N is COC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of DVPSASDILOCUKU-BFLUCZKCSA-N?

The InChIKey is DVPSASDILOCUKU-BFLUCZKCSA-N. The full InChI is InChI=1S/C30H43ClN2O5Si/c1-29(2,3)37-28(35)33-23(18-20-10-12-21(13-11-20)27(34)36-7)15-16-24(33)26(22-14-17-25(31)32-19-22)38-39(8,9)30(4,5)6/h10-14,17,19,23-24,26H,15-16,18H2,1-9H3/t23-,24+,26+/m0/s1.

What are the key properties of DVPSASDILOCUKU-BFLUCZKCSA-N?

DVPSASDILOCUKU-BFLUCZKCSA-N has a molecular weight of 575.22 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for DVPSASDILOCUKU-BFLUCZKCSA-N is sourced from PubChem (CID 86666750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86666750 — identifiers, structure, computed properties (public domain)

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