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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

C102H161N17O18 — CID 158488210

IUPACtert-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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCC(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(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)[C@H](C)c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCNCC2)nc1
InChIInChI=1S/C23H29N3O3.C19H29N3O4.C14H21N3O2.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-4-29-22(28)19-15-24-20(25-16-19)14-23(3)10-12-26(13-11-23)21(27)17(2)18-8-6-5-7-9-18;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;1-3-19-13(18)11-9-16-12(17-10-11)8-14(2)4-6-15-7-5-14;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/h5-9,15-17H,4,10-14H2,1-3H3;12-13H,6-11H2,1-5H3;9-10,15H,3-8H2,1-2H3;5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3/t17-;;;;;;/m1....../s1
InChIKeyHIJDQYIAEULUDI-MFGRGHSBSA-N
MW1913.51 g/mol
LogP16.39
Rot. Bonds15

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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 158488210) has the molecular formula C102H161N17O18 and a molecular weight of 1913.51 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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
PubChem CID158488210
Molecular FormulaC102H161N17O18
Molecular Weight1913.51 g/mol
Exact Mass1912.22
IUPAC Nametert-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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCC(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(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)[C@H](C)c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCNCC2)nc1
InChIInChI=1S/C23H29N3O3.C19H29N3O4.C14H21N3O2.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-4-29-22(28)19-15-24-20(25-16-19)14-23(3)10-12-26(13-11-23)21(27)17(2)18-8-6-5-7-9-18;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;1-3-19-13(18)11-9-16-12(17-10-11)8-14(2)4-6-15-7-5-14;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/h5-9,15-17H,4,10-14H2,1-3H3;12-13H,6-11H2,1-5H3;9-10,15H,3-8H2,1-2H3;5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3/t17-;;;;;;/m1....../s1
InChIKeyHIJDQYIAEULUDI-MFGRGHSBSA-N
XLogP16.39
TPSA452.97 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.51
LogP ≤ 516.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;(2R)-1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]-2-phenylpropan-1-one
CID 158097860
benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride
CID 158918746
benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;dihydrochloride
CID 159224769
2-(2-amino-5-phenylphenyl)-1-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 160316270
ethyl 2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-methyl-4-phenylpiperidine-1-carboxamide
CID 160493081
Ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 160725882
benzyl 4-amino-4-phenylpiperidine-1-carboxylate;benzyl N,N-bis(2-chloroethyl)carbamate;benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate;benzyl 4-cyano-4-phenylpiperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-phenylacetonitrile;hydrochloride
CID 169430513

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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (CID 158488210) 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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.
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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate 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(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)[C@H](C)c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(C)CCNCC2)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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The InChIKey is HIJDQYIAEULUDI-MFGRGHSBSA-N. The full InChI is InChI=1S/C23H29N3O3.C19H29N3O4.C14H21N3O2.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-4-29-22(28)19-15-24-20(25-16-19)14-23(3)10-12-26(13-11-23)21(27)17(2)18-8-6-5-7-9-18;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;1-3-19-13(18)11-9-16-12(17-10-11)8-14(2)4-6-15-7-5-14;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/h5-9,15-17H,4,10-14H2,1-3H3;12-13H,6-11H2,1-5H3;9-10,15H,3-8H2,1-2H3;5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3/t17-;;;;;;/m1....../s1.
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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 1913.51 g/mol, XLogP of 16.39, 15 rotatable bonds, 3 hydrogen bond donors, and 28 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;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158488210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).