benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C29H35NO4Si — CID 10719847

IUPACbenzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NO4Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-30(26(27)21-31)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyPAJMOYIHLVRZGF-SVBPBHIXSA-N
MW489.69 g/mol
LogP4.34
Rot. Bonds7

About benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10719847) has the molecular formula C29H35NO4Si and a molecular weight of 489.69 g/mol. Its IUPAC name is benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID10719847
Molecular FormulaC29H35NO4Si
Molecular Weight489.69 g/mol
Exact Mass489.23
IUPAC Namebenzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NO4Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-30(26(27)21-31)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyPAJMOYIHLVRZGF-SVBPBHIXSA-N
XLogP4.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
[(2R,3S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methanol
CID 57385481
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
CID 142683565
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 10719847) is benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)[Si](O[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PAJMOYIHLVRZGF-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H35NO4Si/c1-29(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-27-19-20-30(26(27)21-31)28(32)33-22-23-13-7-4-8-14-23/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 489.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10719847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).