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

C39H63N3O18 — CID 167587673

IUPAC1-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
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO6.C13H21NO6.C12H19NO6/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHZXGLYJJQVFFOG-UHFFFAOYSA-N
MW861.94 g/mol
LogP3.35
Rot. Bonds6

About 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

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 (PubChem CID 167587673) has the molecular formula C39H63N3O18 and a molecular weight of 861.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167587673
Molecular FormulaC39H63N3O18
Molecular Weight861.94 g/mol
Exact Mass861.41
IUPAC Name1-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
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO6.C13H21NO6.C12H19NO6/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHZXGLYJJQVFFOG-UHFFFAOYSA-N
XLogP3.35
TPSA279.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.94
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-morpholin-4-ylpiperidine-3-carboxylic acid
CID 125457367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(=O)O)CC(C(=O)O)C1.COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is HZXGLYJJQVFFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6.C13H21NO6.C12H19NO6/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4;1-12(2,3)19-11(18)13-5-7(9(14)15)4-8(6-13)10(16)17/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,15,16);7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 861.94 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 15 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;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 167587673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).