3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid

C14H21BrN2O3 — CID 65261690

IUPAC3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-6-17-8-9(15)7-10(17)11(18)16-14(4,5)13(2,3)12(19)20/h7-8H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyCNIRSCLCIHCJLT-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.89
Rot. Bonds5

About 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid

3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261690) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261690
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-6-17-8-9(15)7-10(17)11(18)16-14(4,5)13(2,3)12(19)20/h7-8H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyCNIRSCLCIHCJLT-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 61262853
4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
CID 66170742
4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
CID 104854910
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 65261690) is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid is CCn1cc(Br)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is CNIRSCLCIHCJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-6-17-8-9(15)7-10(17)11(18)16-14(4,5)13(2,3)12(19)20/h7-8H,6H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 345.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).