benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate

C21H36BrNO3Si — CID 20740326

IUPACbenzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate
SMILESCC(C)[Si](OCCN(CCBr)C(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C21H36BrNO3Si/c1-17(2)27(18(3)4,19(5)6)26-15-14-23(13-12-22)21(24)25-16-20-10-8-7-9-11-20/h7-11,17-19H,12-16H2,1-6H3
InChIKeyJVZBRDXKECOBKE-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.21
Rot. Bonds11

About benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate

benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate (PubChem CID 20740326) has the molecular formula C21H36BrNO3Si and a molecular weight of 458.51 g/mol. Its IUPAC name is benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate
PubChem CID20740326
Molecular FormulaC21H36BrNO3Si
Molecular Weight458.51 g/mol
Exact Mass457.16
IUPAC Namebenzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate
SMILESCC(C)[Si](OCCN(CCBr)C(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C21H36BrNO3Si/c1-17(2)27(18(3)4,19(5)6)26-15-14-23(13-12-22)21(24)25-16-20-10-8-7-9-11-20/h7-11,17-19H,12-16H2,1-6H3
InChIKeyJVZBRDXKECOBKE-UHFFFAOYSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl (2S)-2-amino-3-tri(propan-2-yl)silyloxypropanoate
CID 10089317
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N,N-bis[2-(trifluoromethoxy)ethyl]carbamate
CID 121233905
benzyl N-(2-carbamoyloxyethyl)-N-(3,3-diphenylpropyl)carbamate
CID 59728985
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N,N-bis[2-(4-aminophenoxy)ethyl]carbamate
CID 135223658
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-ethyl-N-propylcarbamate
CID 126656974
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate?
The IUPAC name of benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate (CID 20740326) is benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate.
What is the SMILES notation for benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate?
The canonical SMILES for benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate is CC(C)[Si](OCCN(CCBr)C(=O)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate?
The InChIKey is JVZBRDXKECOBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BrNO3Si/c1-17(2)27(18(3)4,19(5)6)26-15-14-23(13-12-22)21(24)25-16-20-10-8-7-9-11-20/h7-11,17-19H,12-16H2,1-6H3.
What are the key properties of benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate?
benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate is sourced from PubChem (CID 20740326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).