methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate

C26H33NO3Si — CID 11812143

IUPACmethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC
InChIInChI=1S/C26H33NO3Si/c1-6-13-21-20-22(18-19-27(21)25(28)29-5)30-31(26(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h1,7-12,14-17,21-22H,13,18-20H2,2-5H3/t21-,22-/m0/s1
InChIKeyNKMGIFLKGHFYJG-VXKWHMMOSA-N
MW435.64 g/mol
LogP4.19
Rot. Bonds5

About methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate

methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate (PubChem CID 11812143) has the molecular formula C26H33NO3Si and a molecular weight of 435.64 g/mol. Its IUPAC name is methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate
PubChem CID11812143
Molecular FormulaC26H33NO3Si
Molecular Weight435.64 g/mol
Exact Mass435.22
IUPAC Namemethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate
SMILESC#CC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC
InChIInChI=1S/C26H33NO3Si/c1-6-13-21-20-22(18-19-27(21)25(28)29-5)30-31(26(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h1,7-12,14-17,21-22H,13,18-20H2,2-5H3/t21-,22-/m0/s1
InChIKeyNKMGIFLKGHFYJG-VXKWHMMOSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (2R,4R)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate
CID 91299586
(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 172708228
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
Methyl 4-[tert-butyl(diphenyl)silyl]oxy-2-ethoxypiperidine-1-carboxylate
CID 10983072
4-[Tert-butyl(diphenyl)silyl]oxypiperidine-1-carboxylic acid
CID 66709980
1,1-dimethylethyl (2S,5S)-2-({[(1,1-dimethylethyl)(diphenyl)silyl]oxy}methyl)-5-methyl-1-piperidinecarboxylate
CID 67965005
tert-Butyl 4-{[tert-butyl(diphenyl)silyl]oxy}piperidine-1-carboxylate
CID 86661577
(2S)-tert-Butyl 2-((tert-butyldiphenylsilyloxy)methyl)-6-methoxypiperidine-1-carboxylate
CID 86700549
(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid
CID 87961142
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid
CID 87961949
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate
CID 88531552
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxypiperidine-1-carboxylate
CID 89872566

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate (CID 11812143) is methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate is C#CC[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate?
The InChIKey is NKMGIFLKGHFYJG-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33NO3Si/c1-6-13-21-20-22(18-19-27(21)25(28)29-5)30-31(26(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h1,7-12,14-17,21-22H,13,18-20H2,2-5H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate?
methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate has a molecular weight of 435.64 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate is sourced from PubChem (CID 11812143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).