1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid

C12H16FN3O2 — CID 83125468

IUPAC1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid
SMILESCC(c1ccc(F)cn1)N1CCNCC1C(=O)O
InChIInChI=1S/C12H16FN3O2/c1-8(10-3-2-9(13)6-15-10)16-5-4-14-7-11(16)12(17)18/h2-3,6,8,11,14H,4-5,7H2,1H3,(H,17,18)
InChIKeyCTWSEZMEPAUBTO-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.64
Rot. Bonds3

About 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid

1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid (PubChem CID 83125468) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid
PubChem CID83125468
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid
SMILESCC(c1ccc(F)cn1)N1CCNCC1C(=O)O
InChIInChI=1S/C12H16FN3O2/c1-8(10-3-2-9(13)6-15-10)16-5-4-14-7-11(16)12(17)18/h2-3,6,8,11,14H,4-5,7H2,1H3,(H,17,18)
InChIKeyCTWSEZMEPAUBTO-UHFFFAOYSA-N
XLogP0.64
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid (CID 83125468) is 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid is CC(c1ccc(F)cn1)N1CCNCC1C(=O)O.
What is the InChIKey of 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid?
The InChIKey is CTWSEZMEPAUBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(10-3-2-9(13)6-15-10)16-5-4-14-7-11(16)12(17)18/h2-3,6,8,11,14H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid?
1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-2-pyridinyl)ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 83125468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).