dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate

C11H17NO6 — CID 139799358

IUPACdimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](OC(C)=O)CN1C(=O)OC
InChIInChI=1S/C11H17NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyWBDZQLYXRUJEEJ-BDAKNGLRSA-N
MW259.26 g/mol
LogP0.32
Rot. Bonds2

About dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate

dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate (PubChem CID 139799358) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
PubChem CID139799358
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namedimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](OC(C)=O)CN1C(=O)OC
InChIInChI=1S/C11H17NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyWBDZQLYXRUJEEJ-BDAKNGLRSA-N
XLogP0.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,5R)-5-methoxypiperidine-1,2-dicarboxylate
CID 139799351
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304
dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate
CID 11130914
1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052
dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
CID 56605105
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate
CID 71605872
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 21251523

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate (CID 139799358) is dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](OC(C)=O)CN1C(=O)OC.
What is the InChIKey of dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate?
The InChIKey is WBDZQLYXRUJEEJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate?
dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 139799358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).