4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid

C16H14FN3O3 — CID 125468804

IUPAC4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H14FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-4,7,10H,5-6H2,(H2,18,20)(H,19,21)(H,22,23)/t10-/m0/s1
InChIKeyJAFDUJWONGGBDR-JTQLQIEISA-N
MW315.30 g/mol
LogP1.77
Rot. Bonds3

About 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid

4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid (PubChem CID 125468804) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid
PubChem CID125468804
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H14FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-4,7,10H,5-6H2,(H2,18,20)(H,19,21)(H,22,23)/t10-/m0/s1
InChIKeyJAFDUJWONGGBDR-JTQLQIEISA-N
XLogP1.77
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid (CID 125468804) is 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid is Nc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is JAFDUJWONGGBDR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-4,7,10H,5-6H2,(H2,18,20)(H,19,21)(H,22,23)/t10-/m0/s1.
What are the key properties of 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid?
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 315.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 125468804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).