2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid

C13H17FN2O2 — CID 63537032

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-15(2)9-6-7-16(8-9)12-10(13(17)18)4-3-5-11(12)14/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyAQTJNZFTHBUOKX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.66
Rot. Bonds3

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid

2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid (PubChem CID 63537032) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
PubChem CID63537032
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C13H17FN2O2/c1-15(2)9-6-7-16(8-9)12-10(13(17)18)4-3-5-11(12)14/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyAQTJNZFTHBUOKX-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid (CID 63537032) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid is CN(C)C1CCN(c2c(F)cccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is AQTJNZFTHBUOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15(2)9-6-7-16(8-9)12-10(13(17)18)4-3-5-11(12)14/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 63537032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).