benzyl-(2-bromo-2-methoxyethyl)carbamic acid

C11H14BrNO3 — CID 68692716

IUPACbenzyl-(2-bromo-2-methoxyethyl)carbamic acid
SMILESCOC(Br)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-16-10(12)8-13(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyWOOXKBLGCRJDOZ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.53
Rot. Bonds5

About benzyl-(2-bromo-2-methoxyethyl)carbamic acid

benzyl-(2-bromo-2-methoxyethyl)carbamic acid (PubChem CID 68692716) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is benzyl-(2-bromo-2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Namebenzyl-(2-bromo-2-methoxyethyl)carbamic acid
PubChem CID68692716
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namebenzyl-(2-bromo-2-methoxyethyl)carbamic acid
SMILESCOC(Br)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-16-10(12)8-13(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyWOOXKBLGCRJDOZ-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl-(2-bromo-2-methoxyethyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl(3,3-dimethoxypropyl)carbamic acid
CID 162786149
benzyl(methoxymethyl)carbamic acid
CID 67355531
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
CID 138610897
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
N,N-dibenzyl-2-bromo-4,4-dimethyl-3-oxopentanamide
CID 13154497
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-bromo-2-methoxyethyl)carbamic acid?
The IUPAC name of benzyl-(2-bromo-2-methoxyethyl)carbamic acid (CID 68692716) is benzyl-(2-bromo-2-methoxyethyl)carbamic acid.
What is the SMILES notation for benzyl-(2-bromo-2-methoxyethyl)carbamic acid?
The canonical SMILES for benzyl-(2-bromo-2-methoxyethyl)carbamic acid is COC(Br)CN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-(2-bromo-2-methoxyethyl)carbamic acid?
The InChIKey is WOOXKBLGCRJDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-16-10(12)8-13(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15).
What are the key properties of benzyl-(2-bromo-2-methoxyethyl)carbamic acid?
benzyl-(2-bromo-2-methoxyethyl)carbamic acid has a molecular weight of 288.14 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-bromo-2-methoxyethyl)carbamic acid is sourced from PubChem (CID 68692716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).