tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C35H49Cl2FN2O4Si — CID 59249372

IUPACtert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cc(Cl)ccc2OCCO[Si](C)(C)C(C)(C)C)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C35H49Cl2FN2O4Si/c1-32(2,3)20-28-35(21-39,25-14-12-23(37)19-26(25)38)29(30(40-28)31(41)44-33(4,5)6)24-18-22(36)13-15-27(24)42-16-17-43-45(10,11)34(7,8)9/h12-15,18-19,28-30,40H,16-17,20H2,1-11H3/t28-,29-,30+,35-/m0/s1
InChIKeyZFJYTAJZZXUIAN-BCHNEZAYSA-N
MW679.78 g/mol
LogP9.20
Rot. Bonds9

About tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 59249372) has the molecular formula C35H49Cl2FN2O4Si and a molecular weight of 679.78 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID59249372
Molecular FormulaC35H49Cl2FN2O4Si
Molecular Weight679.78 g/mol
Exact Mass678.28
IUPAC Nametert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cc(Cl)ccc2OCCO[Si](C)(C)C(C)(C)C)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C35H49Cl2FN2O4Si/c1-32(2,3)20-28-35(21-39,25-14-12-23(37)19-26(25)38)29(30(40-28)31(41)44-33(4,5)6)24-18-22(36)13-15-27(24)42-16-17-43-45(10,11)34(7,8)9/h12-15,18-19,28-30,40H,16-17,20H2,1-11H3/t28-,29-,30+,35-/m0/s1
InChIKeyZFJYTAJZZXUIAN-BCHNEZAYSA-N
XLogP9.20
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 59249372) is tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cc(Cl)ccc2OCCO[Si](C)(C)C(C)(C)C)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is ZFJYTAJZZXUIAN-BCHNEZAYSA-N. The full InChI is InChI=1S/C35H49Cl2FN2O4Si/c1-32(2,3)20-28-35(21-39,25-14-12-23(37)19-26(25)38)29(30(40-28)31(41)44-33(4,5)6)24-18-22(36)13-15-27(24)42-16-17-43-45(10,11)34(7,8)9/h12-15,18-19,28-30,40H,16-17,20H2,1-11H3/t28-,29-,30+,35-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 679.78 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chlorophenyl]-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).