1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate

C86H120IN5O17 — CID 158897557

IUPAC1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate
SMILESC#Cc1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.COC(=O)C1CC(CCC2CCCCC2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(CCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1cc(C#Cc2ccccc2)ccn1.COC(=O)c1cc(I)ccn1
InChIInChI=1S/C20H35NO4.C20H29NO4.C15H11NO2.C10H18O5.C8H6.C7H6INO2.C6H15N/c2*1-20(2,3)25-19(23)21-13-12-16(14-17(21)18(22)24-4)11-10-15-8-6-5-7-9-15;1-18-15(17)14-11-13(9-10-16-14)8-7-12-5-3-2-4-6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-8-6-4-3-5-7-8;1-11-7(10)6-4-5(8)2-3-9-6;1-4-7(5-2)6-3/h15-17H,5-14H2,1-4H3;5-9,16-17H,10-14H2,1-4H3;2-6,9-11H,1H3;1-6H3;1,3-7H;2-4H,1H3;4-6H2,1-3H3
InChIKeyJFAFUYKTJICKFF-UHFFFAOYSA-N
MW1622.83 g/mol
LogP17.97
Rot. Bonds13

About 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate

1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate (PubChem CID 158897557) has the molecular formula C86H120IN5O17 and a molecular weight of 1622.83 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate
PubChem CID158897557
Molecular FormulaC86H120IN5O17
Molecular Weight1622.83 g/mol
Exact Mass1621.77
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate
SMILESC#Cc1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.COC(=O)C1CC(CCC2CCCCC2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(CCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1cc(C#Cc2ccccc2)ccn1.COC(=O)c1cc(I)ccn1
InChIInChI=1S/C20H35NO4.C20H29NO4.C15H11NO2.C10H18O5.C8H6.C7H6INO2.C6H15N/c2*1-20(2,3)25-19(23)21-13-12-16(14-17(21)18(22)24-4)11-10-15-8-6-5-7-9-15;1-18-15(17)14-11-13(9-10-16-14)8-7-12-5-3-2-4-6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-8-6-4-3-5-7-8;1-11-7(10)6-4-5(8)2-3-9-6;1-4-7(5-2)6-3/h15-17H,5-14H2,1-4H3;5-9,16-17H,10-14H2,1-4H3;2-6,9-11H,1H3;1-6H3;1,3-7H;2-4H,1H3;4-6H2,1-3H3
InChIKeyJFAFUYKTJICKFF-UHFFFAOYSA-N
XLogP17.97
TPSA255.13 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.83
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate (CID 158897557) is 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate is C#Cc1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.COC(=O)C1CC(CCC2CCCCC2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(CCc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)c1cc(C#Cc2ccccc2)ccn1.COC(=O)c1cc(I)ccn1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate?
The InChIKey is JFAFUYKTJICKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4.C20H29NO4.C15H11NO2.C10H18O5.C8H6.C7H6INO2.C6H15N/c2*1-20(2,3)25-19(23)21-13-12-16(14-17(21)18(22)24-4)11-10-15-8-6-5-7-9-15;1-18-15(17)14-11-13(9-10-16-14)8-7-12-5-3-2-4-6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-8-6-4-3-5-7-8;1-11-7(10)6-4-5(8)2-3-9-6;1-4-7(5-2)6-3/h15-17H,5-14H2,1-4H3;5-9,16-17H,10-14H2,1-4H3;2-6,9-11H,1H3;1-6H3;1,3-7H;2-4H,1H3;4-6H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate?
1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate has a molecular weight of 1622.83 g/mol, XLogP of 17.97, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(2-cyclohexylethyl)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-(2-phenylethyl)piperidine-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;ethynylbenzene;methyl 4-iodopyridine-2-carboxylate;methyl 4-(2-phenylethynyl)pyridine-2-carboxylate is sourced from PubChem (CID 158897557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).