benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

C31H45N3O4Si — CID 141470014

IUPACbenzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(C)(O)Cn1cnc2ccccc21
InChIInChI=1S/C31H45N3O4Si/c1-30(2,3)22-39(5,6)38-28-17-12-18-34(29(35)37-20-24-13-8-7-9-14-24)27(28)19-31(4,36)21-33-23-32-25-15-10-11-16-26(25)33/h7-11,13-16,23,27-28,36H,12,17-22H2,1-6H3/t27-,28+,31?/m1/s1
InChIKeyZLDCWPDAYIWNAM-HDYHSKNASA-N
MW551.80 g/mol
LogP6.61
Rot. Bonds9

About benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 141470014) has the molecular formula C31H45N3O4Si and a molecular weight of 551.80 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID141470014
Molecular FormulaC31H45N3O4Si
Molecular Weight551.80 g/mol
Exact Mass551.32
IUPAC Namebenzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(C)(O)Cn1cnc2ccccc21
InChIInChI=1S/C31H45N3O4Si/c1-30(2,3)22-39(5,6)38-28-17-12-18-34(29(35)37-20-24-13-8-7-9-14-24)27(28)19-31(4,36)21-33-23-32-25-15-10-11-16-26(25)33/h7-11,13-16,23,27-28,36H,12,17-22H2,1-6H3/t27-,28+,31?/m1/s1
InChIKeyZLDCWPDAYIWNAM-HDYHSKNASA-N
XLogP6.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3S)-3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-2-[3-[2-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]benzimidazol-1-yl]-2-oxopropyl]piperidine-1-carboxylate
CID 141470004
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 141469979
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
benzyl (2R,3S)-2-[3-[(6-amino-6-bromocyclohexa-2,4-dien-1-yl)amino]-2-hydroxypropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 140843319

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 141470014) is benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(C)(O)Cn1cnc2ccccc21.
What is the InChIKey of benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
The InChIKey is ZLDCWPDAYIWNAM-HDYHSKNASA-N. The full InChI is InChI=1S/C31H45N3O4Si/c1-30(2,3)22-39(5,6)38-28-17-12-18-34(29(35)37-20-24-13-8-7-9-14-24)27(28)19-31(4,36)21-33-23-32-25-15-10-11-16-26(25)33/h7-11,13-16,23,27-28,36H,12,17-22H2,1-6H3/t27-,28+,31?/m1/s1.
What are the key properties of benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?
benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 551.80 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[3-(benzimidazol-1-yl)-2-hydroxy-2-methylpropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 141470014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).