tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate

C15H20N4O2 — CID 168838987

IUPACtert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
SMILES[C-]#[N+]c1cc(N2CCC(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)11-5-7-19(8-6-11)13-9-12(16-4)17-10-18-13/h9-11H,5-8H2,1-3H3
InChIKeyWXRODODITBQGLD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate

tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 168838987) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID168838987
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
SMILES[C-]#[N+]c1cc(N2CCC(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)11-5-7-19(8-6-11)13-9-12(16-4)17-10-18-13/h9-11H,5-8H2,1-3H3
InChIKeyWXRODODITBQGLD-UHFFFAOYSA-N
XLogP2.59
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.59
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

tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate
CID 162376577
tert-butyl 1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 162376246
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175877328
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884
[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(5-methylpyrazin-2-yl)-1,2-oxazolidin-2-yl]methanone
CID 168838981
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126849604
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate (CID 168838987) is tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate is [C-]#[N+]c1cc(N2CCC(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is WXRODODITBQGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)11-5-7-19(8-6-11)13-9-12(16-4)17-10-18-13/h9-11H,5-8H2,1-3H3.
What are the key properties of tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate?
tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 168838987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).