methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate

C8H9BrN2O3 — CID 166482193

IUPACmethyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C(=O)CN
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)4-11(6)7(12)3-10/h2,4H,3,10H2,1H3
InChIKeyDVWNOWPDJHIPTE-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.64
Rot. Bonds2

About methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate

methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate (PubChem CID 166482193) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate
PubChem CID166482193
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Namemethyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C(=O)CN
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)4-11(6)7(12)3-10/h2,4H,3,10H2,1H3
InChIKeyDVWNOWPDJHIPTE-UHFFFAOYSA-N
XLogP0.64
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
CID 130314041
(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
CID 170873385
4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid
CID 66873311
methyl 4-bromo-1-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 67367203
methyl 1-(1-amino-2-methylpropan-2-yl)-3-bromopyrazole-5-carboxylate
CID 170327676
propyl 4-bromo-1-ethylpyrrole-2-carboxylate
CID 78918335
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
ethyl 4-bromo-1-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]pyrrole-2-carboxylate
CID 146178021
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propylpyrrole-2-carboxamide
CID 107857541
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 43409034

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate (CID 166482193) is methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1C(=O)CN.
What is the InChIKey of methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate?
The InChIKey is DVWNOWPDJHIPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-14-8(13)6-2-5(9)4-11(6)7(12)3-10/h2,4H,3,10H2,1H3.
What are the key properties of methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate?
methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate has a molecular weight of 261.07 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoacetyl)-4-bromopyrrole-2-carboxylate is sourced from PubChem (CID 166482193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).