2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

C14H21BrN2O3 — CID 107473753

IUPAC2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCn1cc(Br)cc1C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)6-9(13(19)20)7-16-12(18)11-5-10(15)8-17(11)4/h5,8-9H,6-7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyMFHMCECOICOXJU-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.65
Rot. Bonds5

About 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473753) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473753
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCn1cc(Br)cc1C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)6-9(13(19)20)7-16-12(18)11-5-10(15)8-17(11)4/h5,8-9H,6-7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyMFHMCECOICOXJU-UHFFFAOYSA-N
XLogP2.65
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063480
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
4-bromo-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 63294689
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474107
2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219976
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
(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-N-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylpyrrole-2-carboxamide
CID 97228400
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
CID 96565339

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107473753) is 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is Cn1cc(Br)cc1C(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is MFHMCECOICOXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-14(2,3)6-9(13(19)20)7-16-12(18)11-5-10(15)8-17(11)4/h5,8-9H,6-7H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 345.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).