methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate

C8H9BrN2O3 — CID 162514147

IUPACmethyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1CC(N)=O
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)3-11(6)4-7(10)12/h2-3H,4H2,1H3,(H2,10,12)
InChIKeyUPHXETPUWAOEIC-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.52
Rot. Bonds3

About methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate

methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate (PubChem CID 162514147) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
PubChem CID162514147
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Namemethyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1CC(N)=O
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)3-11(6)4-7(10)12/h2-3H,4H2,1H3,(H2,10,12)
InChIKeyUPHXETPUWAOEIC-UHFFFAOYSA-N
XLogP0.52
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-1-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 67367203
methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate
CID 166482193
methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
CID 130314041
propyl 4-bromo-1-ethylpyrrole-2-carboxylate
CID 78918335
methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate
CID 165471790
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propylpyrrole-2-carboxamide
CID 107857541
ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
CID 155376661
N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 113347877
ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
CID 113413565
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
CID 61294227
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate (CID 162514147) is methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1CC(N)=O.
What is the InChIKey of methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate?
The InChIKey is UPHXETPUWAOEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)3-11(6)4-7(10)12/h2-3H,4H2,1H3,(H2,10,12).
What are the key properties of methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate?
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate has a molecular weight of 261.07 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate is sourced from PubChem (CID 162514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).