5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C15H19BrN2O3 — CID 83219059

IUPAC5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCCC1CCC(C)N1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-7-5-10(16)8-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLNDSJZNGIOLULQ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid

5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 83219059) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID83219059
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCCC1CCC(C)N1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-7-5-10(16)8-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLNDSJZNGIOLULQ-UHFFFAOYSA-N
XLogP3.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074006
2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 83220591
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
5-chloro-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61189699
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
CID 83218859
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 83219059) is 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CCC1CCC(C)N1C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is LNDSJZNGIOLULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-7-5-10(16)8-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 83219059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).