methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate

C8H10BrNO4 — CID 171642365

IUPACmethyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)OCC#CBr
InChIInChI=1S/C8H10BrNO4/c1-10(6-7(11)13-2)8(12)14-5-3-4-9/h5-6H2,1-2H3
InChIKeyQATCREXZSOBWMA-UHFFFAOYSA-N
MW264.07 g/mol
LogP0.58
Rot. Bonds3

About methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate

methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate (PubChem CID 171642365) has the molecular formula C8H10BrNO4 and a molecular weight of 264.07 g/mol. Its IUPAC name is methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate
PubChem CID171642365
Molecular FormulaC8H10BrNO4
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Namemethyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)OCC#CBr
InChIInChI=1S/C8H10BrNO4/c1-10(6-7(11)13-2)8(12)14-5-3-4-9/h5-6H2,1-2H3
InChIKeyQATCREXZSOBWMA-UHFFFAOYSA-N
XLogP0.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methoxycarbonyl(methyl)amino]acetate;hydrochloride
CID 174628229
methyl 2-[2-bromobutanoyl(methyl)amino]acetate
CID 62856810
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CID 142813889
methyl 2-[methyl(propanoyl)amino]acetate
CID 43407357
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 123211502
methyl 2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]acetate
CID 104903114
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349
methyl 2-[3-aminopropanoyl(methyl)amino]acetate;hydrochloride
CID 155943272
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
methyl 2-[[3-(ethylamino)-2-methylpropanoyl]-methylamino]acetate
CID 62853991
methyl 2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]acetate
CID 115426447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate (CID 171642365) is methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate is COC(=O)CN(C)C(=O)OCC#CBr.
What is the InChIKey of methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate?
The InChIKey is QATCREXZSOBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4/c1-10(6-7(11)13-2)8(12)14-5-3-4-9/h5-6H2,1-2H3.
What are the key properties of methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate?
methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate has a molecular weight of 264.07 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromoprop-2-ynoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 171642365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).