4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid

C13H17FN2O2 — CID 63164456

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H17FN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJIVRHEZRTHXCME-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.66
Rot. Bonds3

About 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid

4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid (PubChem CID 63164456) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
PubChem CID63164456
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H17FN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJIVRHEZRTHXCME-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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Related Compounds

3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid
CID 156711612
4-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 63358501

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid (CID 63164456) is 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid is CN(C)C1CCN(c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is JIVRHEZRTHXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid?
4-[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 4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 63164456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).