1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate

C13H23NO4 — CID 21032095

IUPAC1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-6-7-14(10(8-9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyJKUHMCLHFIKKBK-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate (PubChem CID 21032095) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
PubChem CID21032095
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-6-7-14(10(8-9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyJKUHMCLHFIKKBK-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate (CID 21032095) is 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate is COC(=O)C1CC(C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate?
The InChIKey is JKUHMCLHFIKKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-6-7-14(10(8-9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 21032095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).