tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C36H48Cl2N4O4Si — CID 123207918

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H48Cl2N4O4Si/c1-35(2,3)45-34(44)42-28(16-17-29(42)32(27-15-19-31(38)40-22-27)46-47(8,9)36(4,5)6)20-24-10-13-26(14-11-24)33(43)41(7)23-25-12-18-30(37)39-21-25/h10-15,18-19,21-22,28-29,32H,16-17,20,23H2,1-9H3
InChIKeyBMNUJNSVJKXRTD-UHFFFAOYSA-N
MW699.80 g/mol
LogP9.13
Rot. Bonds9

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123207918) has the molecular formula C36H48Cl2N4O4Si and a molecular weight of 699.80 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID123207918
Molecular FormulaC36H48Cl2N4O4Si
Molecular Weight699.80 g/mol
Exact Mass698.28
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H48Cl2N4O4Si/c1-35(2,3)45-34(44)42-28(16-17-29(42)32(27-15-19-31(38)40-22-27)46-47(8,9)36(4,5)6)20-24-10-13-26(14-11-24)33(43)41(7)23-25-12-18-30(37)39-21-25/h10-15,18-19,21-22,28-29,32H,16-17,20,23H2,1-9H3
InChIKeyBMNUJNSVJKXRTD-UHFFFAOYSA-N
XLogP9.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 59.13
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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Related Compounds

4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
CID 91668270
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117995092
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117995094
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)benzamide
CID 117995386
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)benzamide
CID 117995387
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117995553
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117995554
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
CID 117995563
Tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 117995851
tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 118003445
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 118004160
tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122462081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123207918) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1ccc(Cl)nc1)C(=O)c1ccc(CC2CCC(C(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 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BMNUJNSVJKXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48Cl2N4O4Si/c1-35(2,3)45-34(44)42-28(16-17-29(42)32(27-15-19-31(38)40-22-27)46-47(8,9)36(4,5)6)20-24-10-13-26(14-11-24)33(43)41(7)23-25-12-18-30(37)39-21-25/h10-15,18-19,21-22,28-29,32H,16-17,20,23H2,1-9H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 699.80 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-chloro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123207918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).