benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate

C15H20BrNO4 — CID 175377564

IUPACbenzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(C(=O)CBr)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20BrNO4/c1-12(17(8-9-20-2)14(18)10-16)15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyHAOATDPIAZNBAS-UHFFFAOYSA-N
MW358.23 g/mol
LogP1.99
Rot. Bonds8

About benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate

benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 175377564) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
PubChem CID175377564
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namebenzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(C(=O)CBr)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20BrNO4/c1-12(17(8-9-20-2)14(18)10-16)15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyHAOATDPIAZNBAS-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate 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 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate
CID 22561660
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
CID 153488908
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
CID 160695474
benzyl 2-(N-propylanilino)propanoate
CID 174478380
benzyl (2S)-2-aminopropanoate
CID 726858
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2R)-2-amino-N-butan-2-yl-N-(2-methoxyethyl)-3-phenylpropanamide
CID 78985515
benzyl (2S)-2-(N-phosphonooxyanilino)propanoate
CID 174867908
3-amino-N-(2-methoxyethyl)-3-phenyl-N-propan-2-ylpropanamide
CID 82949172

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate (CID 175377564) is benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate is COCCN(C(=O)CBr)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is HAOATDPIAZNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-12(17(8-9-20-2)14(18)10-16)15(19)21-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate?
benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 358.23 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 175377564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).