tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate

C24H41NO4Si — CID 54598007

IUPACtert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO4Si/c1-23(2,3)29-22(26)25-16-12-15-21(27-17-19-13-10-9-11-14-19)20(25)18-28-30(7,8)24(4,5)6/h9-11,13-14,20-21H,12,15-18H2,1-8H3/t20-,21+/m0/s1
InChIKeyAWGXTESLYRQQMG-LEWJYISDSA-N
MW435.68 g/mol
LogP5.99
Rot. Bonds6

About tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate

tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 54598007) has the molecular formula C24H41NO4Si and a molecular weight of 435.68 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID54598007
Molecular FormulaC24H41NO4Si
Molecular Weight435.68 g/mol
Exact Mass435.28
IUPAC Nametert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO4Si/c1-23(2,3)29-22(26)25-16-12-15-21(27-17-19-13-10-9-11-14-19)20(25)18-28-30(7,8)24(4,5)6/h9-11,13-14,20-21H,12,15-18H2,1-8H3/t20-,21+/m0/s1
InChIKeyAWGXTESLYRQQMG-LEWJYISDSA-N
XLogP5.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
rac-benzyl (2R,3R)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 10514758
Benzyl 3-hydroxy-2-methylpiperidine-1-carboxylate
CID 59438484
7-[2-(Benzyloxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56883731
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
[2-(Dimethylamino)-1-phenyl-propyl] 4-methylpiperazine-1-carboxylate
CID 515587
Benzyl (2S,3S)-3-hydroxy-2-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 10612447
2,3-Diacetoxy-N-benzyloxycarbonylpiperidine
CID 11439064
Benzyl 3-acetyloxypiperidine-1-carboxylate
CID 15251723
tert-butyl (2S)-2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 20648570
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
Benzyl 3-methoxypiperidine-1-carboxylate
CID 46945506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate (CID 54598007) is tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is AWGXTESLYRQQMG-LEWJYISDSA-N. The full InChI is InChI=1S/C24H41NO4Si/c1-23(2,3)29-22(26)25-16-12-15-21(27-17-19-13-10-9-11-14-19)20(25)18-28-30(7,8)24(4,5)6/h9-11,13-14,20-21H,12,15-18H2,1-8H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate?
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 435.68 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 54598007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).