1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate

C12H21NO4 — CID 91728435

IUPAC1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate
SMILESCOC(=O)N1CCC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C12H21NO4/c1-9(2)8-17-11(14)10-4-6-13(7-5-10)12(15)16-3/h9-10H,4-8H2,1-3H3
InChIKeyYZNUVAVHQISUCK-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.66
Rot. Bonds3

About 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate

1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate (PubChem CID 91728435) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate
PubChem CID91728435
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate
SMILESCOC(=O)N1CCC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C12H21NO4/c1-9(2)8-17-11(14)10-4-6-13(7-5-10)12(15)16-3/h9-10H,4-8H2,1-3H3
InChIKeyYZNUVAVHQISUCK-UHFFFAOYSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate (CID 91728435) is 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate is COC(=O)N1CCC(C(=O)OCC(C)C)CC1.
What is the InChIKey of 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate?
The InChIKey is YZNUVAVHQISUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(2)8-17-11(14)10-4-6-13(7-5-10)12(15)16-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate?
1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-methylpropyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 91728435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).