methyl 2-(3-bromoprop-2-ynoylamino)acetate

C6H6BrNO3 — CID 131177075

IUPACmethyl 2-(3-bromoprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#CBr
InChIInChI=1S/C6H6BrNO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9)
InChIKeyFVHBELDXBITMJA-UHFFFAOYSA-N
MW220.02 g/mol
LogP-0.37
Rot. Bonds2

About methyl 2-(3-bromoprop-2-ynoylamino)acetate

methyl 2-(3-bromoprop-2-ynoylamino)acetate (PubChem CID 131177075) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is methyl 2-(3-bromoprop-2-ynoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromoprop-2-ynoylamino)acetate
PubChem CID131177075
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Namemethyl 2-(3-bromoprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#CBr
InChIInChI=1S/C6H6BrNO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9)
InChIKeyFVHBELDXBITMJA-UHFFFAOYSA-N
XLogP-0.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-acetamido-2-bromoacetate
CID 15610113
Bromoacetylglycine methyl ester
CID 59900864
Ethyl 2-(but-2-ynoylamino)acetate
CID 22677666
Methyl 2-(prop-2-ynoylamino)acetate
CID 43623293
Methyl 2-oxo-2-(prop-2-ynylamino)acetate
CID 112616561
Methyl 2-(3-iodoprop-2-ynoylamino)acetate
CID 139991378
Methyl 2-(hex-2-ynoylamino)acetate
CID 140299598
Ethyl 2-(prop-2-ynoylamino)acetate
CID 44185035
Methyl 2-(but-2-ynoylamino)acetate
CID 106741324
Methyl 2-(but-2-ynylamino)-2-oxoacetate
CID 116027424
methyl (2S)-2-acetamido-2-bromoacetate
CID 119096674
methyl (2R)-2-(3-bromoprop-2-ynoylamino)propanoate
CID 130622392

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoprop-2-ynoylamino)acetate?
The IUPAC name of methyl 2-(3-bromoprop-2-ynoylamino)acetate (CID 131177075) is methyl 2-(3-bromoprop-2-ynoylamino)acetate.
What is the SMILES notation for methyl 2-(3-bromoprop-2-ynoylamino)acetate?
The canonical SMILES for methyl 2-(3-bromoprop-2-ynoylamino)acetate is COC(=O)CNC(=O)C#CBr.
What is the InChIKey of methyl 2-(3-bromoprop-2-ynoylamino)acetate?
The InChIKey is FVHBELDXBITMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-11-6(10)4-8-5(9)2-3-7/h4H2,1H3,(H,8,9).
What are the key properties of methyl 2-(3-bromoprop-2-ynoylamino)acetate?
methyl 2-(3-bromoprop-2-ynoylamino)acetate has a molecular weight of 220.02 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoprop-2-ynoylamino)acetate is sourced from PubChem (CID 131177075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).