benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate

C15H20BrNO3 — CID 104701872

IUPACbenzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
SMILESCCC(C)(CNC(=O)OCc1ccccc1)C(=O)CBr
InChIInChI=1S/C15H20BrNO3/c1-3-15(2,13(18)9-16)11-17-14(19)20-10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,17,19)
InChIKeySBKNMRDRGDQWOV-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.29
Rot. Bonds7

About benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate

benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate (PubChem CID 104701872) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
PubChem CID104701872
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namebenzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
SMILESCCC(C)(CNC(=O)OCc1ccccc1)C(=O)CBr
InChIInChI=1S/C15H20BrNO3/c1-3-15(2,13(18)9-16)11-17-14(19)20-10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,17,19)
InChIKeySBKNMRDRGDQWOV-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
CID 10913233

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate?
The IUPAC name of benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate (CID 104701872) is benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate.
What is the SMILES notation for benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate?
The canonical SMILES for benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate is CCC(C)(CNC(=O)OCc1ccccc1)C(=O)CBr.
What is the InChIKey of benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate?
The InChIKey is SBKNMRDRGDQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-15(2,13(18)9-16)11-17-14(19)20-10-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,17,19).
What are the key properties of benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate?
benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate has a molecular weight of 342.23 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate is sourced from PubChem (CID 104701872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).