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

C17H17BrN2O2 — CID 154744699

IUPAC3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3cccnc3)C2)c(Br)c1
InChIInChI=1S/C17H17BrN2O2/c18-16-8-12(17(21)22)3-4-15(16)11-20-7-5-14(10-20)13-2-1-6-19-9-13/h1-4,6,8-9,14H,5,7,10-11H2,(H,21,22)
InChIKeyRRQKICLPLBLXPD-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.53
Rot. Bonds4

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

3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 154744699) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID154744699
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3cccnc3)C2)c(Br)c1
InChIInChI=1S/C17H17BrN2O2/c18-16-8-12(17(21)22)3-4-15(16)11-20-7-5-14(10-20)13-2-1-6-19-9-13/h1-4,6,8-9,14H,5,7,10-11H2,(H,21,22)
InChIKeyRRQKICLPLBLXPD-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 154744699) is 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3cccnc3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is RRQKICLPLBLXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c18-16-8-12(17(21)22)3-4-15(16)11-20-7-5-14(10-20)13-2-1-6-19-9-13/h1-4,6,8-9,14H,5,7,10-11H2,(H,21,22).
What are the key properties of 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid?
3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 361.24 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-pyridin-3-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 154744699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).