2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate

C9H16BrNO4 — CID 175461196

IUPAC2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate
SMILESCCOCCC(=O)OCCNC(=O)CBr
InChIInChI=1S/C9H16BrNO4/c1-2-14-5-3-9(13)15-6-4-11-8(12)7-10/h2-7H2,1H3,(H,11,12)
InChIKeyPGSNSGYXAQEJQT-UHFFFAOYSA-N
MW282.13 g/mol
LogP0.47
Rot. Bonds8

About 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate

2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate (PubChem CID 175461196) has the molecular formula C9H16BrNO4 and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate.

Molecular Properties

Compound Name2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate
PubChem CID175461196
Molecular FormulaC9H16BrNO4
Molecular Weight282.13 g/mol
Exact Mass281.03
IUPAC Name2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate
SMILESCCOCCC(=O)OCCNC(=O)CBr
InChIInChI=1S/C9H16BrNO4/c1-2-14-5-3-9(13)15-6-4-11-8(12)7-10/h2-7H2,1H3,(H,11,12)
InChIKeyPGSNSGYXAQEJQT-UHFFFAOYSA-N
XLogP0.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-bromoacetyl)amino]ethyl]-2-(2-ethoxyethoxy)acetamide
CID 90261180
tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742
2-bromo-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 90995903
hydrazinyl 3-(2-ethoxyethoxy)propanoate
CID 66338748
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90119172
ethyl 2-ethoxyacetate;ethyl 3-ethoxypropanoate
CID 158132975
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 122664379
2-ethoxyethyl 3-(methylaminooxy)propanoate
CID 166833055
3-ethoxy-N-ethylpropanamide
CID 58030283
bis(3-ethoxypropyl) butanedioate
CID 101278689
3-(2-ethoxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 169159624
3-[3-(2-ethoxyethoxy)propanoylamino]-N-[2-(2-oxobutoxy)ethyl]propanamide
CID 170139012

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate?
The IUPAC name of 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate (CID 175461196) is 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate.
What is the SMILES notation for 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate?
The canonical SMILES for 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate is CCOCCC(=O)OCCNC(=O)CBr.
What is the InChIKey of 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate?
The InChIKey is PGSNSGYXAQEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO4/c1-2-14-5-3-9(13)15-6-4-11-8(12)7-10/h2-7H2,1H3,(H,11,12).
What are the key properties of 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate?
2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate has a molecular weight of 282.13 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)amino]ethyl 3-ethoxypropanoate is sourced from PubChem (CID 175461196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).