4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid

C13H19BrN2O3 — CID 43640140

IUPAC4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-9(2)16-8-10(14)7-11(16)13(19)15(3)6-4-5-12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKGQWXFBTVFGHRL-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.77
Rot. Bonds6

About 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid

4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid (PubChem CID 43640140) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
PubChem CID43640140
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-9(2)16-8-10(14)7-11(16)13(19)15(3)6-4-5-12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKGQWXFBTVFGHRL-UHFFFAOYSA-N
XLogP2.77
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
CID 60831562
4-bromo-N-(2-methoxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 112754506
4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 64511499
4-bromo-N-methyl-N-pentan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 43641769
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
N-(3-amino-2,2-dimethylpropyl)-4-bromo-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 79652985
4-bromo-N-methoxy-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 60954917
N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115318923
4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895643
4-bromo-N-ethyl-N-(2-methylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641536
4-bromo-N-cyclobutyl-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115661025
4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
CID 54877538

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid (CID 43640140) is 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid is CC(C)n1cc(Br)cc1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is KGQWXFBTVFGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(2)16-8-10(14)7-11(16)13(19)15(3)6-4-5-12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid?
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43640140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).