benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

C35H49NO4Si2 — CID 10579528

IUPACbenzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H49NO4Si2/c1-34(2,3)41(7,8)39-27-31-32(24-25-36(31)33(37)38-26-28-18-12-9-13-19-28)40-42(35(4,5)6,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,31-32H,24-27H2,1-8H3/t31-,32-/m0/s1
InChIKeyJXEOSQKJCTWRDW-ACHIHNKUSA-N
MW603.95 g/mol
LogP7.36
Rot. Bonds9

About benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 10579528) has the molecular formula C35H49NO4Si2 and a molecular weight of 603.95 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID10579528
Molecular FormulaC35H49NO4Si2
Molecular Weight603.95 g/mol
Exact Mass603.32
IUPAC Namebenzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H49NO4Si2/c1-34(2,3)41(7,8)39-27-31-32(24-25-36(31)33(37)38-26-28-18-12-9-13-19-28)40-42(35(4,5)6,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,31-32H,24-27H2,1-8H3/t31-,32-/m0/s1
InChIKeyJXEOSQKJCTWRDW-ACHIHNKUSA-N
XLogP7.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.95
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592
Dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
CID 77462489
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohept-6-en-2-yl]-N-(3-methylbutyl)carbamate
CID 89934016
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoroheptan-2-yl]-N-(3-methylbutyl)carbamate
CID 89934017
dibenzyl (2R,3S,4S)-4-fluoro-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 142503988
benzyl (3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
CID 156730743
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
CID 169182794
benzyl (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
CID 173937391
Benzyl 4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylate
CID 173937392
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 10813139
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 10579528) is benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is JXEOSQKJCTWRDW-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H49NO4Si2/c1-34(2,3)41(7,8)39-27-31-32(24-25-36(31)33(37)38-26-28-18-12-9-13-19-28)40-42(35(4,5)6,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h9-23,31-32H,24-27H2,1-8H3/t31-,32-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 603.95 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10579528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).