4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

C15H19BrN2O3 — CID 106980315

IUPAC4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCNC1
InChIInChI=1S/C15H19BrN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-12-7-10(16)3-4-11(12)13(19)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyHAXPKFRLJRJGMD-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.72
Rot. Bonds4

About 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 106980315) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID106980315
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCNC1
InChIInChI=1S/C15H19BrN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-12-7-10(16)3-4-11(12)13(19)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyHAXPKFRLJRJGMD-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 107795101
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 104596607
4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106979941
3-propan-2-yl-N-(2,4,6-tribromophenyl)pyrrolidine-3-carboxamide
CID 106979653
N-(2-chloro-4-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979641
N-(2-hydroxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980755
N-(4-bromo-5-fluoro-2-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981313
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
N-(2,6-dibromo-4-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979652
N-(2-chloro-5-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 107528499
3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980261
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 106980315) is 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is CC(C)C1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCNC1.
What is the InChIKey of 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is HAXPKFRLJRJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9(2)15(5-6-17-8-15)14(21)18-12-7-10(16)3-4-11(12)13(19)20/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106980315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).