tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

C38H59NO3Si — CID 24851427

IUPACtert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C[C@@H](C[Si](C)(C)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C38H59NO3Si/c1-14-18-34-35(41-28(8)36-32(26(4)5)21-29(25(2)3)22-33(36)27(6)7)23-30(39(34)37(40)42-38(9,10)11)24-43(12,13)31-19-16-15-17-20-31/h14-17,19-22,25-28,30,34-35H,1,18,23-24H2,2-13H3/t28-,30-,34+,35+/m0/s1
InChIKeyGNKKUEBPLWRNML-RTHVFAANSA-N
MW605.98 g/mol
LogP10.07
Rot. Bonds11

About tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 24851427) has the molecular formula C38H59NO3Si and a molecular weight of 605.98 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
PubChem CID24851427
Molecular FormulaC38H59NO3Si
Molecular Weight605.98 g/mol
Exact Mass605.43
IUPAC Nametert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C[C@@H](C[Si](C)(C)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C38H59NO3Si/c1-14-18-34-35(41-28(8)36-32(26(4)5)21-29(25(2)3)22-33(36)27(6)7)23-30(39(34)37(40)42-38(9,10)11)24-43(12,13)31-19-16-15-17-20-31/h14-17,19-22,25-28,30,34-35H,1,18,23-24H2,2-13H3/t28-,30-,34+,35+/m0/s1
InChIKeyGNKKUEBPLWRNML-RTHVFAANSA-N
XLogP10.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.98
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[[iodomethyl(dimethyl)silyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 12076581
Tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570630
2-Trimethylsilylethyl 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 53814563
tert-butyl (2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 58581119
(4S,5R)-tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-(4-((trimethylsilyl)ethynyl)phenyl)oxazolidine-3-carboxylate
CID 58631179
(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 71024799
tert-Butyl (3R,4S)-3-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}oxy)-4-phenylpyrrolidine-1-carboxylate
CID 86610904
tert-butyl (2R,3S,4R)-4-({1-[3,5-bis(trifluoromethyl)phenyl]vinyl}oxy)-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627375
tert-Butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627377
4-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
CID 87674101
5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[1-methoxy-6-(3-propan-2-ylphenyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 88930310
(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 89198986

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (CID 24851427) is tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is C=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C[C@@H](C[Si](C)(C)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is GNKKUEBPLWRNML-RTHVFAANSA-N. The full InChI is InChI=1S/C38H59NO3Si/c1-14-18-34-35(41-28(8)36-32(26(4)5)21-29(25(2)3)22-33(36)27(6)7)23-30(39(34)37(40)42-38(9,10)11)24-43(12,13)31-19-16-15-17-20-31/h14-17,19-22,25-28,30,34-35H,1,18,23-24H2,2-13H3/t28-,30-,34+,35+/m0/s1.
What are the key properties of tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 605.98 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5S)-5-[[dimethyl(phenyl)silyl]methyl]-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24851427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).