1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C23H40N2O8 — CID 69339164

IUPAC1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO4.C11H19NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyMCZUMAABBPVSFN-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.52
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 69339164) has the molecular formula C23H40N2O8 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID69339164
Molecular FormulaC23H40N2O8
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO4.C11H19NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyMCZUMAABBPVSFN-UHFFFAOYSA-N
XLogP3.52
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.52
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 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 69339164) is 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is MCZUMAABBPVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C11H19NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
1-O-tert-butyl 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 472.58 g/mol, XLogP of 3.52, 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 4-O-methyl piperidine-1,4-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69339164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).