3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

C14H17BrN2O3 — CID 63219117

IUPAC3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(C)CCCN1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-14(2)7-4-8-17(14)13(20)16-11-9(12(18)19)5-3-6-10(11)15/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVYOHHQZPBHOJMI-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.55
Rot. Bonds2

About 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 63219117) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID63219117
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(C)CCCN1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-14(2)7-4-8-17(14)13(20)16-11-9(12(18)19)5-3-6-10(11)15/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVYOHHQZPBHOJMI-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219116
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 63113644
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63218632
5-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63219066
3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175448
3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959743
N-(2-fluoro-6-phenoxyphenyl)-2,2-dimethylpyrrolidine-1-carboxamide
CID 86899147
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 63113608
1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107627474
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 63219117) is 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1(C)CCCN1C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is VYOHHQZPBHOJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(2)7-4-8-17(14)13(20)16-11-9(12(18)19)5-3-6-10(11)15/h3,5-6H,4,7-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63219117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).