4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate

C13H19NO6 — CID 122664242

IUPAC4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](O)C(=O)N1CCCCC1
InChIInChI=1S/C13H19NO6/c1-19-11(16)5-6-12(17)20-9-10(15)13(18)14-7-3-2-4-8-14/h5-6,10,15H,2-4,7-9H2,1H3/b6-5+/t10-/m0/s1
InChIKeyYAAMZZFBTZHVTM-PORFMDCZSA-N
MW285.30 g/mol
LogP-0.37
Rot. Bonds5

About 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664242) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664242
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](O)C(=O)N1CCCCC1
InChIInChI=1S/C13H19NO6/c1-19-11(16)5-6-12(17)20-9-10(15)13(18)14-7-3-2-4-8-14/h5-6,10,15H,2-4,7-9H2,1H3/b6-5+/t10-/m0/s1
InChIKeyYAAMZZFBTZHVTM-PORFMDCZSA-N
XLogP-0.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122664258
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
CID 122667400
4-O-(2-hydroxy-3-oxo-3-pyrazol-1-ylpropyl) 1-O-methyl (E)-but-2-enedioate
CID 122664290
4-O-[2,3-bis[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy]-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436314
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
4-O-(2-hydroxy-3-imidazol-1-yl-3-oxopropyl) 1-O-methyl (E)-but-2-enedioate
CID 122667260
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
(2S)-2-hydroxy-1-pyrrolidin-1-yl-3-(2-tritioethoxy)propan-1-one
CID 59066924

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate (CID 122664242) is 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H](O)C(=O)N1CCCCC1.
What is the InChIKey of 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is YAAMZZFBTZHVTM-PORFMDCZSA-N. The full InChI is InChI=1S/C13H19NO6/c1-19-11(16)5-6-12(17)20-9-10(15)13(18)14-7-3-2-4-8-14/h5-6,10,15H,2-4,7-9H2,1H3/b6-5+/t10-/m0/s1.
What are the key properties of 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 285.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).