dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C11H15NO6 — CID 11139758

IUPACdimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC(C)=O)=CN1C(=O)OC
InChIInChI=1S/C11H15NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h6,9H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyDZPXSOJXKNFVMC-VIFPVBQESA-N
MW257.24 g/mol
LogP0.79
Rot. Bonds2

About dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 11139758) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID11139758
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namedimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC(OC(C)=O)=CN1C(=O)OC
InChIInChI=1S/C11H15NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h6,9H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyDZPXSOJXKNFVMC-VIFPVBQESA-N
XLogP0.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.79
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

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methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
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methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
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CID 59074453
CID 59074453
methyl 1-methyl-5-oxopiperidine-2-carboxylate
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dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
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methyl 1-(dimethylamino)-5-ethyl-3,4-dihydro-2H-pyridine-2-carboxylate
CID 15013860
dimethyl (2S,5R)-5-acetyloxypiperidine-1,2-dicarboxylate
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dimethyl (2S)-5,6-diacetyloxypiperidine-1,2-dicarboxylate
CID 11130914
6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate
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CID 124604356

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 11139758) is dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC(OC(C)=O)=CN1C(=O)OC.
What is the InChIKey of dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is DZPXSOJXKNFVMC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO6/c1-7(13)18-8-4-5-9(10(14)16-2)12(6-8)11(15)17-3/h6,9H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 257.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 11139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).