2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid

C17H24N2O2 — CID 56884239

IUPAC2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid
SMILESCN1CCC(N2CCC(c3ccccc3C(=O)O)C2)CC1
InChIInChI=1S/C17H24N2O2/c1-18-9-7-14(8-10-18)19-11-6-13(12-19)15-4-2-3-5-16(15)17(20)21/h2-5,13-14H,6-12H2,1H3,(H,20,21)
InChIKeyVZAWDBPBYJQAFA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid

2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid (PubChem CID 56884239) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid
PubChem CID56884239
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid
SMILESCN1CCC(N2CCC(c3ccccc3C(=O)O)C2)CC1
InChIInChI=1S/C17H24N2O2/c1-18-9-7-14(8-10-18)19-11-6-13(12-19)15-4-2-3-5-16(15)17(20)21/h2-5,13-14H,6-12H2,1H3,(H,20,21)
InChIKeyVZAWDBPBYJQAFA-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid (CID 56884239) is 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid is CN1CCC(N2CCC(c3ccccc3C(=O)O)C2)CC1.
What is the InChIKey of 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is VZAWDBPBYJQAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-9-7-14(8-10-18)19-11-6-13(12-19)15-4-2-3-5-16(15)17(20)21/h2-5,13-14H,6-12H2,1H3,(H,20,21).
What are the key properties of 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid?
2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56884239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).