tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

C115H178N18O22S — CID 159698552

About tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 159698552) has the molecular formula C115H178N18O22S and a molecular weight of 2196.86 g/mol. Its IUPAC name is tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 159698552
• Molecular Formula: C115H178N18O22S
• Molecular Weight: 2196.86 g/mol
• Exact Mass: 2195.31
• IUPAC Name: tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(N)=O)CC1.CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)O)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C33H42N4O5S.C19H29N3O4.C17H25N3O4.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-31(2,3)41-29(39)36-25-11-10-22(27-9-8-16-43-27)17-23(25)18-26(38)24-20-34-28(35-21-24)19-33(7)12-14-37(15-13-33)30(40)42-32(4,5)6;1-6-25-16(23)14-12-20-15(21-13-14)11-19(5)7-9-22(10-8-19)17(24)26-18(2,3)4;1-16(2,3)24-15(23)20-7-5-17(4,6-8-20)9-13-18-10-12(11-19-13)14(21)22;1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15;1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8-11,16-17,20-21H,12-15,18-19H2,1-7H3,(H,36,39);12-13H,6-11H2,1-5H3;10-11H,5-9H2,1-4H3,(H,21,22);5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3
• InChIKey: MXIDMCKJKAXWBY-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 519.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.86
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (CID 159698552) is tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(N)=O)CC1.CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)O)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1.

What is the InChIKey of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

The InChIKey is MXIDMCKJKAXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5S.C19H29N3O4.C17H25N3O4.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-31(2,3)41-29(39)36-25-11-10-22(27-9-8-16-43-27)17-23(25)18-26(38)24-20-34-28(35-21-24)19-33(7)12-14-37(15-13-33)30(40)42-32(4,5)6;1-6-25-16(23)14-12-20-15(21-13-14)11-19(5)7-9-22(10-8-19)17(24)26-18(2,3)4;1-16(2,3)24-15(23)20-7-5-17(4,6-8-20)9-13-18-10-12(11-19-13)14(21)22;1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15;1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8-11,16-17,20-21H,12-15,18-19H2,1-7H3,(H,36,39);12-13H,6-11H2,1-5H3;10-11H,5-9H2,1-4H3,(H,21,22);5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3.

What are the key properties of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?

tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 2196.86 g/mol, XLogP of 21.49, 15 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159698552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).