tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate

C21H32N2O4Si — CID 11418283

IUPACtert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate
SMILESCOC1(O[Si](C)(C)C)CCCN(C(=O)OC(C)(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H32N2O4Si/c1-20(2,3)26-19(24)23-14-8-13-21(25-4,27-28(5,6)7)18(23)17-11-9-16(15-22)10-12-17/h9-12,18H,8,13-14H2,1-7H3
InChIKeySYPNGUSHTCWRLB-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate

tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate (PubChem CID 11418283) has the molecular formula C21H32N2O4Si and a molecular weight of 404.58 g/mol. Its IUPAC name is tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate
PubChem CID11418283
Molecular FormulaC21H32N2O4Si
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate
SMILESCOC1(O[Si](C)(C)C)CCCN(C(=O)OC(C)(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H32N2O4Si/c1-20(2,3)26-19(24)23-14-8-13-21(25-4,27-28(5,6)7)18(23)17-11-9-16(15-22)10-12-17/h9-12,18H,8,13-14H2,1-7H3
InChIKeySYPNGUSHTCWRLB-UHFFFAOYSA-N
XLogP4.82
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2R,3S)-3-[(2R)-3-hydroxy-2-phenylpropyl]-2-phenyl-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11059954
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 138979314
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 167881567
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate (CID 11418283) is tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate is COC1(O[Si](C)(C)C)CCCN(C(=O)OC(C)(C)C)C1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate?
The InChIKey is SYPNGUSHTCWRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4Si/c1-20(2,3)26-19(24)23-14-8-13-21(25-4,27-28(5,6)7)18(23)17-11-9-16(15-22)10-12-17/h9-12,18H,8,13-14H2,1-7H3.
What are the key properties of tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate?
tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate is sourced from PubChem (CID 11418283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).