3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid

C15H20BrNO2 — CID 82800705

IUPAC3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1(CC)CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-15(4-2)7-8-17(10-15)13-6-5-11(14(18)19)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyJSGRJNPYQPORBD-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds4

About 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid

3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid (PubChem CID 82800705) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
PubChem CID82800705
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1(CC)CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-15(4-2)7-8-17(10-15)13-6-5-11(14(18)19)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyJSGRJNPYQPORBD-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
CID 82799217
3-amino-4-(3,3-diethylpyrrolidin-1-yl)-N-methylbenzamide
CID 83000296
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694889
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
5-(3,3-diethylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 115491017
3-(3,3-diethylpyrrolidin-1-yl)pyridazine-4-carboxylic acid
CID 80517336
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
[5-chloro-2-(3,3-diethylpyrrolidin-1-yl)phenyl]methanol
CID 114845752
3-amino-4-(4,4-diethylpiperidin-1-yl)benzamide
CID 63160333
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 63161227

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid (CID 82800705) is 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid is CCC1(CC)CCN(c2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is JSGRJNPYQPORBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-15(4-2)7-8-17(10-15)13-6-5-11(14(18)19)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid?
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 82800705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).