2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate

C12H21NO4 — CID 54437399

IUPAC2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)9-7-8(5-6-13-9)10(14)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyWLRPOFUYNOUDRF-RKDXNWHRSA-N
MW243.30 g/mol
LogP0.87
Rot. Bonds2

About 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate (PubChem CID 54437399) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate
PubChem CID54437399
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)9-7-8(5-6-13-9)10(14)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyWLRPOFUYNOUDRF-RKDXNWHRSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate (CID 54437399) is 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate is COC(=O)[C@@H]1CCN[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate?
The InChIKey is WLRPOFUYNOUDRF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)9-7-8(5-6-13-9)10(14)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4R)-piperidine-2,4-dicarboxylate is sourced from PubChem (CID 54437399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).