2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid

C16H23FN2O2 — CID 107907906

IUPAC2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)C1CCN(Cc2cc(F)ccc2C(=O)O)C1
InChIInChI=1S/C16H23FN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-9-13(17)5-6-15(12)16(20)21/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyQPXQOKPSDHOCTN-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.44
Rot. Bonds6

About 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid

2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid (PubChem CID 107907906) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
PubChem CID107907906
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCCN(CC)C1CCN(Cc2cc(F)ccc2C(=O)O)C1
InChIInChI=1S/C16H23FN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-9-13(17)5-6-15(12)16(20)21/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyQPXQOKPSDHOCTN-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 63164030
[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
CID 63164778
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid (CID 107907906) is 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid is CCN(CC)C1CCN(Cc2cc(F)ccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is QPXQOKPSDHOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-9-13(17)5-6-15(12)16(20)21/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid?
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107907906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).