1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid

C11H11FN4O2 — CID 168838989

IUPAC1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C11H11FN4O2/c1-13-9-8(12)6-14-11(15-9)16-4-2-7(3-5-16)10(17)18/h6-7H,2-5H2,(H,17,18)
InChIKeyFJXFIKQWPQWLDB-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.47
Rot. Bonds2

About 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid

1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 168838989) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID168838989
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C11H11FN4O2/c1-13-9-8(12)6-14-11(15-9)16-4-2-7(3-5-16)10(17)18/h6-7H,2-5H2,(H,17,18)
InChIKeyFJXFIKQWPQWLDB-UHFFFAOYSA-N
XLogP1.47
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
1-(5-Bromopyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2761041
1-(2-Chloropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 45789847
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
Ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate
CID 50953683
1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
[1-(2-Chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methanol
CID 57990270
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid (CID 168838989) is 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid is [C-]#[N+]c1nc(N2CCC(C(=O)O)CC2)ncc1F.
What is the InChIKey of 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is FJXFIKQWPQWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-13-9-8(12)6-14-11(15-9)16-4-2-7(3-5-16)10(17)18/h6-7H,2-5H2,(H,17,18).
What are the key properties of 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 168838989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).