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

C119H203ClN10O24 — CID 162137236

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)(C2CCCCC2)CC1.CCN(CC)C(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C(C#N)C1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl.O=C(O)CC1(C2CCCCC2)CCNCC1.[C-]#[N+]C(C(=O)OCC)=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H40N2O3.C21H34N2O4.C20H35NO4.C18H31NO4.C15H22N2O4.C13H23NO2.C10H17NO3.ClH/c1-6-23(7-2)19(25)17-22(18-11-9-8-10-12-18)13-15-24(16-14-22)20(26)27-21(3,4)5;1-5-26-18(24)17(15-22)21(16-9-7-6-8-10-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-5-24-17(22)15-20(16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4;1-17(2,3)23-16(22)19-11-9-18(10-12-19,13-15(20)21)14-7-5-4-6-8-14;1-6-20-13(18)12(16-5)11-7-9-17(10-8-11)14(19)21-15(2,3)4;15-12(16)10-13(6-8-14-9-7-13)11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h18H,6-17H2,1-5H3;16-17H,5-14H2,1-4H3;16H,5-15H2,1-4H3;14H,4-13H2,1-3H3,(H,20,21);6-10H2,1-4H3;11,14H,1-10H2,(H,15,16);4-7H2,1-3H3;1H
InChIKeyUSQARNHOCWOKFB-UHFFFAOYSA-N
MW2193.43 g/mol
LogP24.90
Rot. Bonds21

About 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

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 (PubChem CID 162137236) has the molecular formula C119H203ClN10O24 and a molecular weight of 2193.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162137236
Molecular FormulaC119H203ClN10O24
Molecular Weight2193.43 g/mol
Exact Mass2191.47
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)(C2CCCCC2)CC1.CCN(CC)C(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C(C#N)C1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl.O=C(O)CC1(C2CCCCC2)CCNCC1.[C-]#[N+]C(C(=O)OCC)=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H40N2O3.C21H34N2O4.C20H35NO4.C18H31NO4.C15H22N2O4.C13H23NO2.C10H17NO3.ClH/c1-6-23(7-2)19(25)17-22(18-11-9-8-10-12-18)13-15-24(16-14-22)20(26)27-21(3,4)5;1-5-26-18(24)17(15-22)21(16-9-7-6-8-10-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-5-24-17(22)15-20(16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4;1-17(2,3)23-16(22)19-11-9-18(10-12-19,13-15(20)21)14-7-5-4-6-8-14;1-6-20-13(18)12(16-5)11-7-9-17(10-8-11)14(19)21-15(2,3)4;15-12(16)10-13(6-8-14-9-7-13)11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h18H,6-17H2,1-5H3;16-17H,5-14H2,1-4H3;16H,5-15H2,1-4H3;14H,4-13H2,1-3H3,(H,20,21);6-10H2,1-4H3;11,14H,1-10H2,(H,15,16);4-7H2,1-3H3;1H
InChIKeyUSQARNHOCWOKFB-UHFFFAOYSA-N
XLogP24.90
TPSA408.30 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.43
LogP ≤ 524.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)(C2CCCCC2)CC1.CCN(CC)C(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)C(C#N)C1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl.O=C(O)CC1(C2CCCCC2)CCNCC1.[C-]#[N+]C(C(=O)OCC)=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is USQARNHOCWOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3.C21H34N2O4.C20H35NO4.C18H31NO4.C15H22N2O4.C13H23NO2.C10H17NO3.ClH/c1-6-23(7-2)19(25)17-22(18-11-9-8-10-12-18)13-15-24(16-14-22)20(26)27-21(3,4)5;1-5-26-18(24)17(15-22)21(16-9-7-6-8-10-16)11-13-23(14-12-21)19(25)27-20(2,3)4;1-5-24-17(22)15-20(16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4;1-17(2,3)23-16(22)19-11-9-18(10-12-19,13-15(20)21)14-7-5-4-6-8-14;1-6-20-13(18)12(16-5)11-7-9-17(10-8-11)14(19)21-15(2,3)4;15-12(16)10-13(6-8-14-9-7-13)11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h18H,6-17H2,1-5H3;16-17H,5-14H2,1-4H3;16H,5-15H2,1-4H3;14H,4-13H2,1-3H3,(H,20,21);6-10H2,1-4H3;11,14H,1-10H2,(H,15,16);4-7H2,1-3H3;1H.
What are the key properties of 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?
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 has a molecular weight of 2193.43 g/mol, XLogP of 24.90, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162137236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).