tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate

C30H45NO4Si — CID 178105872

IUPACtert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](O)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO4Si/c1-23(32)27-21-20-24(31(27)28(33)35-29(2,3)4)15-14-22-34-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,23-24,27,32H,14-15,20-22H2,1-7H3/t23-,24?,27+/m1/s1
InChIKeyRVLVSLDZIPZRBW-WRNLUVMSSA-N
MW511.78 g/mol
LogP5.49
Rot. Bonds8

About tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 178105872) has the molecular formula C30H45NO4Si and a molecular weight of 511.78 g/mol. Its IUPAC name is tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID178105872
Molecular FormulaC30H45NO4Si
Molecular Weight511.78 g/mol
Exact Mass511.31
IUPAC Nametert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](O)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO4Si/c1-23(32)27-21-20-24(31(27)28(33)35-29(2,3)4)15-14-22-34-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,23-24,27,32H,14-15,20-22H2,1-7H3/t23-,24?,27+/m1/s1
InChIKeyRVLVSLDZIPZRBW-WRNLUVMSSA-N
XLogP5.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 162651894
tert-butyl (2S)-2-[(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-iodo-6-methylhept-4-en-2-yl]pyrrolidine-1-carboxylate
CID 11735069
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-hydroxypyrrolidine
CID 44556602
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 170521985
(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11621156
tert-butyl (2S,6S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-1-oxa-7-azaspiro[5.5]undecane-7-carboxylate
CID 134865039
tert-butyl (3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 134920326
tert-butyl (2S)-2-[(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 134956480
tert-butyl (4S)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 178105872) is tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate is C[C@@H](O)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is RVLVSLDZIPZRBW-WRNLUVMSSA-N. The full InChI is InChI=1S/C30H45NO4Si/c1-23(32)27-21-20-24(31(27)28(33)35-29(2,3)4)15-14-22-34-36(30(5,6)7,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,23-24,27,32H,14-15,20-22H2,1-7H3/t23-,24?,27+/m1/s1.
What are the key properties of tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 511.78 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178105872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).