tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate

C30H43ClN2O5Si — CID 86666750

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyDVPSASDILOCUKU-BFLUCZKCSA-N
MW575.22 g/mol
LogP7.60
Rot. Bonds7

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate (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 Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID86666750
Molecular FormulaC30H43ClN2O5Si
Molecular Weight575.22 g/mol
Exact Mass574.26
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyDVPSASDILOCUKU-BFLUCZKCSA-N
XLogP7.60
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.22
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate (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 tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate 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 tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
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 tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate 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 tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86666750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).