[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate

C21H35ClN2O3Si — CID 90886951

IUPAC[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate
SMILESCC(C)(C)[Si](C)(C)OC1CN(Cc2ccccc2)CCC1OC(=O)NCCCl
InChIInChI=1S/C21H35ClN2O3Si/c1-21(2,3)28(4,5)27-19-16-24(15-17-9-7-6-8-10-17)14-11-18(19)26-20(25)23-13-12-22/h6-10,18-19H,11-16H2,1-5H3,(H,23,25)
InChIKeyXRVNBWRMKLNPMK-UHFFFAOYSA-N
MW427.06 g/mol
LogP4.62
Rot. Bonds7

About [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate

[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate (PubChem CID 90886951) has the molecular formula C21H35ClN2O3Si and a molecular weight of 427.06 g/mol. Its IUPAC name is [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate
PubChem CID90886951
Molecular FormulaC21H35ClN2O3Si
Molecular Weight427.06 g/mol
Exact Mass426.21
IUPAC Name[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate
SMILESCC(C)(C)[Si](C)(C)OC1CN(Cc2ccccc2)CCC1OC(=O)NCCCl
InChIInChI=1S/C21H35ClN2O3Si/c1-21(2,3)28(4,5)27-19-16-24(15-17-9-7-6-8-10-17)14-11-18(19)26-20(25)23-13-12-22/h6-10,18-19H,11-16H2,1-5H3,(H,23,25)
InChIKeyXRVNBWRMKLNPMK-UHFFFAOYSA-N
XLogP4.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.06
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-fluoropiperidin-3-yl]acetamide
CID 90005050
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)piperidin-2-one
CID 10337911
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
benzyl N-[3-[8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]carbamate
CID 66783504
[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
CID 70818676
[1-benzyl-4-[(4-quinolin-5-ylphenyl)methyl]piperidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 145214103
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
CID 139249222
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 67330677

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate?
The IUPAC name of [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate (CID 90886951) is [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate.
What is the SMILES notation for [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate?
The canonical SMILES for [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate is CC(C)(C)[Si](C)(C)OC1CN(Cc2ccccc2)CCC1OC(=O)NCCCl.
What is the InChIKey of [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate?
The InChIKey is XRVNBWRMKLNPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN2O3Si/c1-21(2,3)28(4,5)27-19-16-24(15-17-9-7-6-8-10-17)14-11-18(19)26-20(25)23-13-12-22/h6-10,18-19H,11-16H2,1-5H3,(H,23,25).
What are the key properties of [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate?
[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate has a molecular weight of 427.06 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate is sourced from PubChem (CID 90886951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).