tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

C21H34N3O6P — CID 118391875

IUPACtert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCOP(=O)(CC(=O)c1cnc(C)nc1C1CCN(C(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C21H34N3O6P/c1-7-28-31(27,29-8-2)14-18(25)17-13-22-15(3)23-19(17)16-9-11-24(12-10-16)20(26)30-21(4,5)6/h13,16H,7-12,14H2,1-6H3
InChIKeyZTHHIJMPHXNWAF-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 118391875) has the molecular formula C21H34N3O6P and a molecular weight of 455.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID118391875
Molecular FormulaC21H34N3O6P
Molecular Weight455.49 g/mol
Exact Mass455.22
IUPAC Nametert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCOP(=O)(CC(=O)c1cnc(C)nc1C1CCN(C(=O)OC(C)(C)C)CC1)OCC
InChIInChI=1S/C21H34N3O6P/c1-7-28-31(27,29-8-2)14-18(25)17-13-22-15(3)23-19(17)16-9-11-24(12-10-16)20(26)30-21(4,5)6/h13,16H,7-12,14H2,1-6H3
InChIKeyZTHHIJMPHXNWAF-UHFFFAOYSA-N
XLogP4.35
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
CID 118378203
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177161028
6-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 171922181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (CID 118391875) is tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is CCOP(=O)(CC(=O)c1cnc(C)nc1C1CCN(C(=O)OC(C)(C)C)CC1)OCC.
What is the InChIKey of tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is ZTHHIJMPHXNWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O6P/c1-7-28-31(27,29-8-2)14-18(25)17-13-22-15(3)23-19(17)16-9-11-24(12-10-16)20(26)30-21(4,5)6/h13,16H,7-12,14H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-diethoxyphosphorylacetyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).