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

C38H63Cl2N3O16 — CID 158619539

IUPAC1-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
SMILESCOC(=O)C1CNCC(C(=O)OC)C1.COC(=O)[C@@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.ClCCl
InChIInChI=1S/2C14H23NO6.C9H15NO4.CH2Cl2/c2*1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;2-1-3/h2*9-10H,6-8H2,1-5H3;6-7,10H,3-5H2,1-2H3;1H2/t9-,10+;9-,10-;;/m.0../s1
InChIKeyHXVBZZUBSNMRJJ-NTUBUWJESA-N
MW888.83 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 158619539) has the molecular formula C38H63Cl2N3O16 and a molecular weight of 888.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158619539
Molecular FormulaC38H63Cl2N3O16
Molecular Weight888.83 g/mol
Exact Mass887.36
IUPAC Name1-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
SMILESCOC(=O)C1CNCC(C(=O)OC)C1.COC(=O)[C@@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.ClCCl
InChIInChI=1S/2C14H23NO6.C9H15NO4.CH2Cl2/c2*1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;2-1-3/h2*9-10H,6-8H2,1-5H3;6-7,10H,3-5H2,1-2H3;1H2/t9-,10+;9-,10-;;/m.0../s1
InChIKeyHXVBZZUBSNMRJJ-NTUBUWJESA-N
XLogP3.39
TPSA228.91 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 11395541
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
CID 165454299
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CNCC(C(=O)OC)C1.COC(=O)[C@@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@H]1C[C@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.ClCCl.
What is the InChIKey of 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?
The InChIKey is HXVBZZUBSNMRJJ-NTUBUWJESA-N. The full InChI is InChI=1S/2C14H23NO6.C9H15NO4.CH2Cl2/c2*1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;1-13-8(11)6-3-7(5-10-4-6)9(12)14-2;2-1-3/h2*9-10H,6-8H2,1-5H3;6-7,10H,3-5H2,1-2H3;1H2/t9-,10+;9-,10-;;/m.0../s1.
What are the key properties of 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?
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 has a molecular weight of 888.83 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158619539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).