magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide

C40H63BrMgN4O8 — CID 157253877

IUPACmagnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide
SMILESCCOC(=O)C(C#N)=C1CCN(C(=O)OC(C)(C)C)CC1.[Br-].[C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1.[CH-]1CCCC1.[Mg+2]
InChIInChI=1S/C20H32N2O4.C15H22N2O4.C5H9.BrH.Mg/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4;1-5-20-13(18)12(10-16)11-6-8-17(9-7-11)14(19)21-15(2,3)4;1-2-4-5-3-1;;/h15-16H,6-14H2,1-4H3;5-9H2,1-4H3;1H,2-5H2;1H;/q;;-1;;+2/p-1
InChIKeyAMSZBSOOYTUPAB-UHFFFAOYSA-M
MW832.17 g/mol
LogP4.83
Rot. Bonds6

About magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide

magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide (PubChem CID 157253877) has the molecular formula C40H63BrMgN4O8 and a molecular weight of 832.17 g/mol. Its IUPAC name is magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide.

Molecular Properties

Compound Namemagnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide
PubChem CID157253877
Molecular FormulaC40H63BrMgN4O8
Molecular Weight832.17 g/mol
Exact Mass830.37
IUPAC Namemagnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide
SMILESCCOC(=O)C(C#N)=C1CCN(C(=O)OC(C)(C)C)CC1.[Br-].[C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1.[CH-]1CCCC1.[Mg+2]
InChIInChI=1S/C20H32N2O4.C15H22N2O4.C5H9.BrH.Mg/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4;1-5-20-13(18)12(10-16)11-6-8-17(9-7-11)14(19)21-15(2,3)4;1-2-4-5-3-1;;/h15-16H,6-14H2,1-4H3;5-9H2,1-4H3;1H,2-5H2;1H;/q;;-1;;+2/p-1
InChIKeyAMSZBSOOYTUPAB-UHFFFAOYSA-M
XLogP4.83
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.17
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate
CID 140729074
tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-[2-(diethylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-1-isocyano-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-cyclohexylpiperidin-4-yl)acetic acid;hydrochloride
CID 162137236
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
CID 91417206
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
CID 59901090
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
CID 123170075
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
CID 126742922

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide?
The IUPAC name of magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide (CID 157253877) is magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide.
What is the SMILES notation for magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide?
The canonical SMILES for magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide is CCOC(=O)C(C#N)=C1CCN(C(=O)OC(C)(C)C)CC1.[Br-].[C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1.[CH-]1CCCC1.[Mg+2].
What is the InChIKey of magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide?
The InChIKey is AMSZBSOOYTUPAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32N2O4.C15H22N2O4.C5H9.BrH.Mg/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4;1-5-20-13(18)12(10-16)11-6-8-17(9-7-11)14(19)21-15(2,3)4;1-2-4-5-3-1;;/h15-16H,6-14H2,1-4H3;5-9H2,1-4H3;1H,2-5H2;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide?
magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide has a molecular weight of 832.17 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide is sourced from PubChem (CID 157253877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).