methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate

C12H13FN4O2 — CID 168839027

IUPACmethyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate
SMILES[C-]#[N+]c1nc(N2CCC(C(=O)OC)CC2)ncc1F
InChIInChI=1S/C12H13FN4O2/c1-14-10-9(13)7-15-12(16-10)17-5-3-8(4-6-17)11(18)19-2/h7-8H,3-6H2,2H3
InChIKeyABFWKWYXVVRFGV-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.56
Rot. Bonds2

About methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate

methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 168839027) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID168839027
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Namemethyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate
SMILES[C-]#[N+]c1nc(N2CCC(C(=O)OC)CC2)ncc1F
InChIInChI=1S/C12H13FN4O2/c1-14-10-9(13)7-15-12(16-10)17-5-3-8(4-6-17)11(18)19-2/h7-8H,3-6H2,2H3
InChIKeyABFWKWYXVVRFGV-UHFFFAOYSA-N
XLogP1.56
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
Ethyl 4-(4-(5-fluoro-2-pyrimidinyl)piperazin-1-yl)butanoate
CID 15729889
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylbutanoate
CID 57818419
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylpropanoate
CID 57818638
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] cyclopropanecarboxylate
CID 57819323
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
Ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 66976947
1-(5-Bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 66981272

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate (CID 168839027) is methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate is [C-]#[N+]c1nc(N2CCC(C(=O)OC)CC2)ncc1F.
What is the InChIKey of methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is ABFWKWYXVVRFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-14-10-9(13)7-15-12(16-10)17-5-3-8(4-6-17)11(18)19-2/h7-8H,3-6H2,2H3.
What are the key properties of methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate?
methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-fluoro-4-isocyanopyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 168839027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).