2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate

C26H43ClN2O8SSi — CID 163370223

IUPAC2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2C[C@@H](COC(C)=O)N(C(=O)OCCCl)[C@H]2CO[Si](C)(C)C(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H43ClN2O8SSi/c1-19(30)36-17-21-15-23(28(38(6,32)33)16-20-9-11-22(34-5)12-10-20)24(29(21)25(31)35-14-13-27)18-37-39(7,8)26(2,3)4/h9-12,21,23-24H,13-18H2,1-8H3/t21-,23-,24-/m0/s1
InChIKeyBWMRBZLQWLDYIT-XWGVYQGASA-N
MW607.24 g/mol
LogP4.23
Rot. Bonds12

About 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate

2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 163370223) has the molecular formula C26H43ClN2O8SSi and a molecular weight of 607.24 g/mol. Its IUPAC name is 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
PubChem CID163370223
Molecular FormulaC26H43ClN2O8SSi
Molecular Weight607.24 g/mol
Exact Mass606.22
IUPAC Name2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN([C@H]2C[C@@H](COC(C)=O)N(C(=O)OCCCl)[C@H]2CO[Si](C)(C)C(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H43ClN2O8SSi/c1-19(30)36-17-21-15-23(28(38(6,32)33)16-20-9-11-22(34-5)12-10-20)24(29(21)25(31)35-14-13-27)18-37-39(7,8)26(2,3)4/h9-12,21,23-24H,13-18H2,1-8H3/t21-,23-,24-/m0/s1
InChIKeyBWMRBZLQWLDYIT-XWGVYQGASA-N
XLogP4.23
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 174009677
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 155046025
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
CID 168870611
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 162782515
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate (CID 163370223) is 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN([C@H]2C[C@@H](COC(C)=O)N(C(=O)OCCCl)[C@H]2CO[Si](C)(C)C(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is BWMRBZLQWLDYIT-XWGVYQGASA-N. The full InChI is InChI=1S/C26H43ClN2O8SSi/c1-19(30)36-17-21-15-23(28(38(6,32)33)16-20-9-11-22(34-5)12-10-20)24(29(21)25(31)35-14-13-27)18-37-39(7,8)26(2,3)4/h9-12,21,23-24H,13-18H2,1-8H3/t21-,23-,24-/m0/s1.
What are the key properties of 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 607.24 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163370223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).