1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C25H44N2O8 — CID 167645793

IUPAC1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C12H21NO4/c1-9-6-10(11(15)17-5)8-14(7-9)12(16)18-13(2,3)4;1-8-5-9(10(14)15)7-13(6-8)11(16)17-12(2,3)4/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15)/t9-,10+;8-,9+/m11/s1
InChIKeyPVTAQWJADQHWAM-QIQQXUAKSA-N
MW500.63 g/mol
LogP4.02
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 167645793) has the molecular formula C25H44N2O8 and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID167645793
Molecular FormulaC25H44N2O8
Molecular Weight500.63 g/mol
Exact Mass500.31
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C12H21NO4/c1-9-6-10(11(15)17-5)8-14(7-9)12(16)18-13(2,3)4;1-8-5-9(10(14)15)7-13(6-8)11(16)17-12(2,3)4/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15)/t9-,10+;8-,9+/m11/s1
InChIKeyPVTAQWJADQHWAM-QIQQXUAKSA-N
XLogP4.02
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 167645793) is 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COC(=O)[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is PVTAQWJADQHWAM-QIQQXUAKSA-N. The full InChI is InChI=1S/C13H23NO4.C12H21NO4/c1-9-6-10(11(15)17-5)8-14(7-9)12(16)18-13(2,3)4;1-8-5-9(10(14)15)7-13(6-8)11(16)17-12(2,3)4/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15)/t9-,10+;8-,9+/m11/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 500.63 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-methylpiperidine-1,3-dicarboxylate;(3S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167645793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).