4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid

C12H14F2N2O2 — CID 63184853

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
SMILESNCC1CCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H14F2N2O2/c13-9-3-8(12(17)18)4-10(14)11(9)16-2-1-7(5-15)6-16/h3-4,7H,1-2,5-6,15H2,(H,17,18)
InChIKeyYJVMXWYSPOJYIZ-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.45
Rot. Bonds3

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid (PubChem CID 63184853) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
PubChem CID63184853
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
SMILESNCC1CCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H14F2N2O2/c13-9-3-8(12(17)18)4-10(14)11(9)16-2-1-7(5-15)6-16/h3-4,7H,1-2,5-6,15H2,(H,17,18)
InChIKeyYJVMXWYSPOJYIZ-UHFFFAOYSA-N
XLogP1.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 103196242
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3,5-difluorobenzoic acid
CID 117428801
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626308
[1-(2-bromo-6-fluorophenyl)pyrrolidin-3-yl]methanamine
CID 107600716
[1-(2,4,6-trichlorophenyl)pyrrolidin-3-yl]methanamine
CID 43126555
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
[1-(2,6-dibromo-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43126275
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid (CID 63184853) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid is NCC1CCN(c2c(F)cc(C(=O)O)cc2F)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid?
The InChIKey is YJVMXWYSPOJYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-9-3-8(12(17)18)4-10(14)11(9)16-2-1-7(5-15)6-16/h3-4,7H,1-2,5-6,15H2,(H,17,18).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63184853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).