tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C29H42N2O5Si — CID 171779093

IUPACtert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(CO)C1
InChIInChI=1S/C29H42N2O5Si/c1-28(2,3)36-27(34)30-18-19-31(23(21-30)22-32)26(33)17-20-35-37(29(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23,32H,17-22H2,1-6H3
InChIKeySDONTNCWQGUORF-UHFFFAOYSA-N
MW526.75 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 171779093) has the molecular formula C29H42N2O5Si and a molecular weight of 526.75 g/mol. Its IUPAC name is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID171779093
Molecular FormulaC29H42N2O5Si
Molecular Weight526.75 g/mol
Exact Mass526.29
IUPAC Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(CO)C1
InChIInChI=1S/C29H42N2O5Si/c1-28(2,3)36-27(34)30-18-19-31(23(21-30)22-32)26(33)17-20-35-37(29(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23,32H,17-22H2,1-6H3
InChIKeySDONTNCWQGUORF-UHFFFAOYSA-N
XLogP3.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
CID 166449818
tert-butyl 2-tert-butyl-3-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]piperazine-1-carboxylate
CID 171779089
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 171498404
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethyl]piperazine-1-carboxylate
CID 15946512
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (2S,4S)-4-(aminomethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 140846318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 171779093) is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(CO)C1.
What is the InChIKey of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is SDONTNCWQGUORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5Si/c1-28(2,3)36-27(34)30-18-19-31(23(21-30)22-32)26(33)17-20-35-37(29(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23,32H,17-22H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 526.75 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).