benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate

C15H18BrNO4 — CID 22561660

IUPACbenzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate
SMILESC=CCON(C(=O)CBr)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18BrNO4/c1-3-9-21-17(14(18)10-16)12(2)15(19)20-11-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3
InChIKeyCKYBWAUKAHKJHJ-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.46
Rot. Bonds8

About benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate

benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate (PubChem CID 22561660) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate
PubChem CID22561660
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namebenzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate
SMILESC=CCON(C(=O)CBr)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18BrNO4/c1-3-9-21-17(14(18)10-16)12(2)15(19)20-11-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3
InChIKeyCKYBWAUKAHKJHJ-UHFFFAOYSA-N
XLogP2.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(1-oxo-1-phenylmethoxypropan-2-yl)-prop-2-enoxyamino]ethyl]-triphenylphosphanium bromide
CID 87974328
benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
CID 175377564
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 3-[ethyl(2-methylpropyl)amino]-2-methylpropanoate
CID 106484249
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate?
The IUPAC name of benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate (CID 22561660) is benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate.
What is the SMILES notation for benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate?
The canonical SMILES for benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate is C=CCON(C(=O)CBr)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate?
The InChIKey is CKYBWAUKAHKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-3-9-21-17(14(18)10-16)12(2)15(19)20-11-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3.
What are the key properties of benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate?
benzyl 2-[(2-bromoacetyl)-prop-2-enoxyamino]propanoate has a molecular weight of 356.22 g/mol, XLogP of 2.46, 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)-prop-2-enoxyamino]propanoate is sourced from PubChem (CID 22561660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).