3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid

C12H13FN2O3 — CID 168660594

IUPAC3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyXSPCTMKKWUWNEK-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.84
Rot. Bonds3

About 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid (PubChem CID 168660594) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
PubChem CID168660594
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyXSPCTMKKWUWNEK-UHFFFAOYSA-N
XLogP0.84
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
4-(aminomethyl)-1-[4-chloro-2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660632
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168660629
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid (CID 168660594) is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid is NCC1CC(=O)N(c2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid?
The InChIKey is XSPCTMKKWUWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18).
What are the key properties of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid?
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 168660594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).