tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate

C32H46FN3O3Si — CID 142746446

IUPACtert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2c(-c3cccc(F)c3)cccc21
InChIInChI=1S/C32H46FN3O3Si/c1-31(2,3)38-30(37)36-20-12-18-28(39-40(7,8)32(4,5)6)26(36)17-11-19-35-22-34-29-25(15-10-16-27(29)35)23-13-9-14-24(33)21-23/h9-10,13-16,21-22,26,28H,11-12,17-20H2,1-8H3/t26-,28+/m1/s1
InChIKeyAOJGEQMHEAVZOC-IAPPQJPRSA-N
MW567.82 g/mol
LogP8.41
Rot. Bonds7

About tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 142746446) has the molecular formula C32H46FN3O3Si and a molecular weight of 567.82 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID142746446
Molecular FormulaC32H46FN3O3Si
Molecular Weight567.82 g/mol
Exact Mass567.33
IUPAC Nametert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2c(-c3cccc(F)c3)cccc21
InChIInChI=1S/C32H46FN3O3Si/c1-31(2,3)38-30(37)36-20-12-18-28(39-40(7,8)32(4,5)6)26(36)17-11-19-35-22-34-29-25(15-10-16-27(29)35)23-13-9-14-24(33)21-23/h9-10,13-16,21-22,26,28H,11-12,17-20H2,1-8H3/t26-,28+/m1/s1
InChIKeyAOJGEQMHEAVZOC-IAPPQJPRSA-N
XLogP8.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 142746446) is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCCn1cnc2c(-c3cccc(F)c3)cccc21.
What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is AOJGEQMHEAVZOC-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H46FN3O3Si/c1-31(2,3)38-30(37)36-20-12-18-28(39-40(7,8)32(4,5)6)26(36)17-11-19-35-22-34-29-25(15-10-16-27(29)35)23-13-9-14-24(33)21-23/h9-10,13-16,21-22,26,28H,11-12,17-20H2,1-8H3/t26-,28+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 567.82 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 142746446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).