lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide

C90H140ClLiN6O16Si3 — CID 159125774

IUPAClithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide
SMILESC.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.[H][H].[H][H].[H][H].[Li+].[OH-]
InChIInChI=1S/C30H43ClN2O5Si.C30H44N2O5Si.C29H42N2O5Si.CH4.Li.H2O.3H2/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;1-29(2,3)36-28(34)32-24(19-21-12-14-22(15-13-21)27(33)35-7)16-17-25(32)26(23-11-10-18-31-20-23)37-38(8,9)30(4,5)6;1-28(2,3)35-27(34)31-23(18-20-11-13-21(14-12-20)26(32)33)15-16-24(31)25(22-10-9-17-30-19-22)36-37(7,8)29(4,5)6;;;;;;/h10-14,17,19,23-24,26H,15-16,18H2,1-9H3;10-15,18,20,24-26H,16-17,19H2,1-9H3;9-14,17,19,23-25H,15-16,18H2,1-8H3,(H,32,33);1H4;;1H2;3*1H/q;;;;+1;;;;/p-1/t23?,24-,26-;24?,25-,26-;23?,24-,25-;;;;;;/m111....../s1
InChIKeyKGGGNIOMDUSEIR-SXVKJATGSA-M
MW1688.79 g/mol
LogP19.59
Rot. Bonds21

About lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide

lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide (PubChem CID 159125774) has the molecular formula C90H140ClLiN6O16Si3 and a molecular weight of 1688.79 g/mol. Its IUPAC name is lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide
PubChem CID159125774
Molecular FormulaC90H140ClLiN6O16Si3
Molecular Weight1688.79 g/mol
Exact Mass1686.95
IUPAC Namelithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide
SMILESC.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.[H][H].[H][H].[H][H].[Li+].[OH-]
InChIInChI=1S/C30H43ClN2O5Si.C30H44N2O5Si.C29H42N2O5Si.CH4.Li.H2O.3H2/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;1-29(2,3)36-28(34)32-24(19-21-12-14-22(15-13-21)27(33)35-7)16-17-25(32)26(23-11-10-18-31-20-23)37-38(8,9)30(4,5)6;1-28(2,3)35-27(34)31-23(18-20-11-13-21(14-12-20)26(32)33)15-16-24(31)25(22-10-9-17-30-19-22)36-37(7,8)29(4,5)6;;;;;;/h10-14,17,19,23-24,26H,15-16,18H2,1-9H3;10-15,18,20,24-26H,16-17,19H2,1-9H3;9-14,17,19,23-25H,15-16,18H2,1-8H3,(H,32,33);1H4;;1H2;3*1H/q;;;;+1;;;;/p-1/t23?,24-,26-;24?,25-,26-;23?,24-,25-;;;;;;/m111....../s1
InChIKeyKGGGNIOMDUSEIR-SXVKJATGSA-M
XLogP19.59
TPSA274.88 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.79
LogP ≤ 519.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide with MolForge

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Related Compounds

Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 123649402
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 140734320
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 140734324
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 140734379
(2R,5s)-tert-butyl-2-((r)-((tert-butyldimethylsilyl)oxy)(6-chloropyridin-3-yl)methyl)-5-(4-(methoxycarbonyl)benzyl)pyrrolidine-1-carboxylate
CID 86666750
(2R,5R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536922
(2R,5R)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536923
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536924
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536925
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[ethyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 118003446
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
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 123210028

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide?
The IUPAC name of lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide (CID 159125774) is lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide.
What is the SMILES notation for lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide?
The canonical SMILES for lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide is C.CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(CC2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.[H][H].[H][H].[H][H].[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide?
The InChIKey is KGGGNIOMDUSEIR-SXVKJATGSA-M. The full InChI is InChI=1S/C30H43ClN2O5Si.C30H44N2O5Si.C29H42N2O5Si.CH4.Li.H2O.3H2/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;1-29(2,3)36-28(34)32-24(19-21-12-14-22(15-13-21)27(33)35-7)16-17-25(32)26(23-11-10-18-31-20-23)37-38(8,9)30(4,5)6;1-28(2,3)35-27(34)31-23(18-20-11-13-21(14-12-20)26(32)33)15-16-24(31)25(22-10-9-17-30-19-22)36-37(7,8)29(4,5)6;;;;;;/h10-14,17,19,23-24,26H,15-16,18H2,1-9H3;10-15,18,20,24-26H,16-17,19H2,1-9H3;9-14,17,19,23-25H,15-16,18H2,1-8H3,(H,32,33);1H4;;1H2;3*1H/q;;;;+1;;;;/p-1/t23?,24-,26-;24?,25-,26-;23?,24-,25-;;;;;;/m111....../s1.
What are the key properties of lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide?
lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide has a molecular weight of 1688.79 g/mol, XLogP of 19.59, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;molecular hydrogen;hydroxide is sourced from PubChem (CID 159125774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).