3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid

C15H20BrNO2 — CID 102768108

IUPAC3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCCC1CCN(Cc2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-2-3-11-6-7-17(9-11)10-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyAQRSJQYPEXPDTL-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.77
Rot. Bonds5

About 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid

3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 102768108) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID102768108
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCCC1CCN(Cc2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-2-3-11-6-7-17(9-11)10-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyAQRSJQYPEXPDTL-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 154744699
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid (CID 102768108) is 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid is CCCC1CCN(Cc2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is AQRSJQYPEXPDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-3-11-6-7-17(9-11)10-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid?
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102768108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).