tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C36H65N2O12P — CID 160945142

IUPACtert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H27NO4.C10H17NO3.C10H21O5P/c1-15(2,3)20-13(18)11-12-7-9-17(10-8-12)14(19)21-16(4,5)6;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h11H,7-10H2,1-6H3;4-7H2,1-3H3;6-8H2,1-5H3
InChIKeySUZZUMYIVBJELR-UHFFFAOYSA-N
MW748.89 g/mol
LogP7.47
Rot. Bonds7

About tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 160945142) has the molecular formula C36H65N2O12P and a molecular weight of 748.89 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
PubChem CID160945142
Molecular FormulaC36H65N2O12P
Molecular Weight748.89 g/mol
Exact Mass748.43
IUPAC Nametert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H27NO4.C10H17NO3.C10H21O5P/c1-15(2,3)20-13(18)11-12-7-9-17(10-8-12)14(19)21-16(4,5)6;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h11H,7-10H2,1-6H3;4-7H2,1-3H3;6-8H2,1-5H3
InChIKeySUZZUMYIVBJELR-UHFFFAOYSA-N
XLogP7.47
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid
CID 159329569
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
CID 169431280
CID 169431280
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
CID 169428308
CID 169428308
tert-butyl 4-(3-methoxypropylidene)piperidine-1-carboxylate
CID 143297474
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 160945142) is tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The InChIKey is SUZZUMYIVBJELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4.C10H17NO3.C10H21O5P/c1-15(2,3)20-13(18)11-12-7-9-17(10-8-12)14(19)21-16(4,5)6;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h11H,7-10H2,1-6H3;4-7H2,1-3H3;6-8H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 748.89 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 160945142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).