lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride

C81H140Cl2LiN9O21 — CID 161084758

IUPAClithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride
SMILESCC1(N)CCC1.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)CC3(C)CCC3)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)O)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)OC)CC1)C2.COC(=O)C1(OC)CCNCC1.Cl.Cl.[Li+].[OH-]
InChIInChI=1S/C23H38N2O4.C18H30N2O5.C17H28N2O5.C10H15NO3.C8H15NO3.C5H11N.2ClH.Li.H2O/c1-4-29-21(27)25-17-6-7-18(25)15-19(14-17)24-12-10-23(28-3,11-13-24)20(26)16-22(2)8-5-9-22;1-4-25-17(22)20-13-5-6-14(20)12-15(11-13)19-9-7-18(24-3,8-10-19)16(21)23-2;1-3-24-16(22)19-12-4-5-13(19)11-14(10-12)18-8-6-17(23-2,7-9-18)15(20)21;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;1-11-7(10)8(12-2)3-5-9-6-4-8;1-5(6)3-2-4-5;;;;/h17-19H,4-16H2,1-3H3;13-15H,4-12H2,1-3H3;12-14H,3-11H2,1-2H3,(H,20,21);7-8H,2-6H2,1H3;9H,3-6H2,1-2H3;2-4,6H2,1H3;2*1H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyVGALPBSGRVZIEG-UHFFFAOYSA-M
MW1653.90 g/mol
LogP7.09
Rot. Bonds17

About lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride

lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride (PubChem CID 161084758) has the molecular formula C81H140Cl2LiN9O21 and a molecular weight of 1653.90 g/mol. Its IUPAC name is lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride.

Molecular Properties

Compound Namelithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride
PubChem CID161084758
Molecular FormulaC81H140Cl2LiN9O21
Molecular Weight1653.90 g/mol
Exact Mass1651.97
IUPAC Namelithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride
SMILESCC1(N)CCC1.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)CC3(C)CCC3)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)O)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)OC)CC1)C2.COC(=O)C1(OC)CCNCC1.Cl.Cl.[Li+].[OH-]
InChIInChI=1S/C23H38N2O4.C18H30N2O5.C17H28N2O5.C10H15NO3.C8H15NO3.C5H11N.2ClH.Li.H2O/c1-4-29-21(27)25-17-6-7-18(25)15-19(14-17)24-12-10-23(28-3,11-13-24)20(26)16-22(2)8-5-9-22;1-4-25-17(22)20-13-5-6-14(20)12-15(11-13)19-9-7-18(24-3,8-10-19)16(21)23-2;1-3-24-16(22)19-12-4-5-13(19)11-14(10-12)18-8-6-17(23-2,7-9-18)15(20)21;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;1-11-7(10)8(12-2)3-5-9-6-4-8;1-5(6)3-2-4-5;;;;/h17-19H,4-16H2,1-3H3;13-15H,4-12H2,1-3H3;12-14H,3-11H2,1-2H3,(H,20,21);7-8H,2-6H2,1H3;9H,3-6H2,1-2H3;2-4,6H2,1H3;2*1H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyVGALPBSGRVZIEG-UHFFFAOYSA-M
XLogP7.09
TPSA356.89 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.90
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride?
The IUPAC name of lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride (CID 161084758) is lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride.
What is the SMILES notation for lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride?
The canonical SMILES for lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride is CC1(N)CCC1.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)CC3(C)CCC3)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)O)CC1)C2.CCOC(=O)N1C2CCC1CC(N1CCC(OC)(C(=O)OC)CC1)C2.COC(=O)C1(OC)CCNCC1.Cl.Cl.[Li+].[OH-].
What is the InChIKey of lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride?
The InChIKey is VGALPBSGRVZIEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38N2O4.C18H30N2O5.C17H28N2O5.C10H15NO3.C8H15NO3.C5H11N.2ClH.Li.H2O/c1-4-29-21(27)25-17-6-7-18(25)15-19(14-17)24-12-10-23(28-3,11-13-24)20(26)16-22(2)8-5-9-22;1-4-25-17(22)20-13-5-6-14(20)12-15(11-13)19-9-7-18(24-3,8-10-19)16(21)23-2;1-3-24-16(22)19-12-4-5-13(19)11-14(10-12)18-8-6-17(23-2,7-9-18)15(20)21;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;1-11-7(10)8(12-2)3-5-9-6-4-8;1-5(6)3-2-4-5;;;;/h17-19H,4-16H2,1-3H3;13-15H,4-12H2,1-3H3;12-14H,3-11H2,1-2H3,(H,20,21);7-8H,2-6H2,1H3;9H,3-6H2,1-2H3;2-4,6H2,1H3;2*1H;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride?
lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride has a molecular weight of 1653.90 g/mol, XLogP of 7.09, 17 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxypiperidine-4-carboxylic acid;ethyl 3-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-[4-methoxy-4-[2-(1-methylcyclobutyl)acetyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;1-methylcyclobutan-1-amine;methyl 4-methoxypiperidine-4-carboxylate;hydroxide;dihydrochloride is sourced from PubChem (CID 161084758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).