methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate

C13H19BrN2O3 — CID 60701457

IUPACmethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1cc(Br)cn1C)C(=O)OC
InChIInChI=1S/C13H19BrN2O3/c1-5-8(2)11(13(18)19-4)15-12(17)10-6-9(14)7-16(10)3/h6-8,11H,5H2,1-4H3,(H,15,17)
InChIKeyZZTAEYQYTCLFCU-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate

methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate (PubChem CID 60701457) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate
PubChem CID60701457
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1cc(Br)cn1C)C(=O)OC
InChIInChI=1S/C13H19BrN2O3/c1-5-8(2)11(13(18)19-4)15-12(17)10-6-9(14)7-16(10)3/h6-8,11H,5H2,1-4H3,(H,15,17)
InChIKeyZZTAEYQYTCLFCU-UHFFFAOYSA-N
XLogP2.11
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 43409034
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide
CID 115647133
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate (CID 60701457) is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1cc(Br)cn1C)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate?
The InChIKey is ZZTAEYQYTCLFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-5-8(2)11(13(18)19-4)15-12(17)10-6-9(14)7-16(10)3/h6-8,11H,5H2,1-4H3,(H,15,17).
What are the key properties of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate?
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate has a molecular weight of 331.21 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 60701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).