1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid

C64H89N5O29 — CID 160786909

IUPAC1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C(=O)OC2=O.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCC(C(=O)OC)C1.COC(=O)c1cncc(C(=O)OC)c1.O=C(O)c1cncc(C(=O)O)c1
InChIInChI=1S/C14H23NO6.C12H19NO6.C12H17NO5.C10H16O4.C9H9NO4.C7H5NO4/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17;1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;9-6(10)4-1-5(7(11)12)3-8-2-4/h9-10H,6-8H2,1-5H3;7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17);7-8H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;3-5H,1-2H3;1-3H,(H,9,10)(H,11,12)/t;;7-,8+;;;
InChIKeySBICGDGRMYZAOM-VSCWRKGYSA-N
MW1392.42 g/mol
LogP5.45
Rot. Bonds10

About 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid (PubChem CID 160786909) has the molecular formula C64H89N5O29 and a molecular weight of 1392.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid
PubChem CID160786909
Molecular FormulaC64H89N5O29
Molecular Weight1392.42 g/mol
Exact Mass1391.56
IUPAC Name1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C(=O)OC2=O.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCC(C(=O)OC)C1.COC(=O)c1cncc(C(=O)OC)c1.O=C(O)c1cncc(C(=O)O)c1
InChIInChI=1S/C14H23NO6.C12H19NO6.C12H17NO5.C10H16O4.C9H9NO4.C7H5NO4/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17;1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;9-6(10)4-1-5(7(11)12)3-8-2-4/h9-10H,6-8H2,1-5H3;7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17);7-8H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;3-5H,1-2H3;1-3H,(H,9,10)(H,11,12)/t;;7-,8+;;;
InChIKeySBICGDGRMYZAOM-VSCWRKGYSA-N
XLogP5.45
TPSA464.77 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.42
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
CID 163488927
methyl 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]pyridine-3-carboxylate
CID 177196515
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid (CID 160786909) is 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C(=O)OC2=O.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCC(C(=O)OC)C1.COC(=O)c1cncc(C(=O)OC)c1.O=C(O)c1cncc(C(=O)O)c1.
What is the InChIKey of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid?
The InChIKey is SBICGDGRMYZAOM-VSCWRKGYSA-N. The full InChI is InChI=1S/C14H23NO6.C12H19NO6.C12H17NO5.C10H16O4.C9H9NO4.C7H5NO4/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17;1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;9-6(10)4-1-5(7(11)12)3-8-2-4/h9-10H,6-8H2,1-5H3;7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17);7-8H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3;3-5H,1-2H3;1-3H,(H,9,10)(H,11,12)/t;;7-,8+;;;.
What are the key properties of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid?
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid has a molecular weight of 1392.42 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 160786909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).