methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate

C14H14BrNO3 — CID 102187883

IUPACmethyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate
SMILESCOC(=O)C#CCN(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H14BrNO3/c1-19-14(18)8-5-9-16(13(17)10-15)11-12-6-3-2-4-7-12/h2-4,6-7H,9-11H2,1H3
InChIKeyYTVOQSNYXZPCLX-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.59
Rot. Bonds4

About methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate

methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate (PubChem CID 102187883) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate
PubChem CID102187883
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namemethyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate
SMILESCOC(=O)C#CCN(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H14BrNO3/c1-19-14(18)8-5-9-16(13(17)10-15)11-12-6-3-2-4-7-12/h2-4,6-7H,9-11H2,1H3
InChIKeyYTVOQSNYXZPCLX-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate 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

(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate
CID 11034178
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
benzyl(methoxymethyl)carbamic acid
CID 67355531
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-[(2-bromoacetyl)-[(4-iodophenyl)methyl]amino]acetate
CID 59417530
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate?
The IUPAC name of methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate (CID 102187883) is methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate.
What is the SMILES notation for methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate?
The canonical SMILES for methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate is COC(=O)C#CCN(Cc1ccccc1)C(=O)CBr.
What is the InChIKey of methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate?
The InChIKey is YTVOQSNYXZPCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-19-14(18)8-5-9-16(13(17)10-15)11-12-6-3-2-4-7-12/h2-4,6-7H,9-11H2,1H3.
What are the key properties of methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate?
methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate has a molecular weight of 324.17 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(2-bromoacetyl)amino]but-2-ynoate is sourced from PubChem (CID 102187883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).