1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate

C13H23NO5 — CID 86336983

IUPAC1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-9(11(16)18-4)5-6-10(14)8-15/h9-10,15H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyKCEQSLRQZCSSAM-UWVGGRQHSA-N
MW273.33 g/mol
LogP1.17
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate (PubChem CID 86336983) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
PubChem CID86336983
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-9(11(16)18-4)5-6-10(14)8-15/h9-10,15H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyKCEQSLRQZCSSAM-UWVGGRQHSA-N
XLogP1.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58778460
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate (CID 86336983) is 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate is COC(=O)[C@H]1CC[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate?
The InChIKey is KCEQSLRQZCSSAM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-9(11(16)18-4)5-6-10(14)8-15/h9-10,15H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 86336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).