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

C25H43ClN2O7SSi — CID 174009677

IUPAC2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCOCC1C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCCCl
InChIInChI=1S/C25H43ClN2O7SSi/c1-25(2,3)37(7,8)35-18-23-22(15-20(17-32-4)28(23)24(29)34-14-13-26)27(36(6,30)31)16-19-9-11-21(33-5)12-10-19/h9-12,20,22-23H,13-18H2,1-8H3/t20?,22-,23-/m0/s1
InChIKeyZUMBGOIZVFVCIU-FALYVICWSA-N
MW579.23 g/mol
LogP4.31
Rot. Bonds12

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

2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 174009677) has the molecular formula C25H43ClN2O7SSi and a molecular weight of 579.23 g/mol. Its IUPAC name is 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
PubChem CID174009677
Molecular FormulaC25H43ClN2O7SSi
Molecular Weight579.23 g/mol
Exact Mass578.22
IUPAC Name2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCOCC1C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCCCl
InChIInChI=1S/C25H43ClN2O7SSi/c1-25(2,3)37(7,8)35-18-23-22(15-20(17-32-4)28(23)24(29)34-14-13-26)27(36(6,30)31)16-19-9-11-21(33-5)12-10-19/h9-12,20,22-23H,13-18H2,1-8H3/t20?,22-,23-/m0/s1
InChIKeyZUMBGOIZVFVCIU-FALYVICWSA-N
XLogP4.31
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.23
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 163370223
(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
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 162782515
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate (CID 174009677) is 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate is COCC1C[C@H](N(Cc2ccc(OC)cc2)S(C)(=O)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is ZUMBGOIZVFVCIU-FALYVICWSA-N. The full InChI is InChI=1S/C25H43ClN2O7SSi/c1-25(2,3)37(7,8)35-18-23-22(15-20(17-32-4)28(23)24(29)34-14-13-26)27(36(6,30)31)16-19-9-11-21(33-5)12-10-19/h9-12,20,22-23H,13-18H2,1-8H3/t20?,22-,23-/m0/s1.
What are the key properties of 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate?
2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 579.23 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174009677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).