1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate

C15H23NO6 — CID 122664258

IUPAC1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCCCC1
InChIInChI=1S/C15H23NO6/c1-11(2)22-14(19)7-6-13(18)21-10-12(17)15(20)16-8-4-3-5-9-16/h6-7,11-12,17H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyIUQYTGYLRFUALT-VOTSOKGWSA-N
MW313.35 g/mol
LogP0.41
Rot. Bonds6

About 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate

1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122664258) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122664258
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCCCC1
InChIInChI=1S/C15H23NO6/c1-11(2)22-14(19)7-6-13(18)21-10-12(17)15(20)16-8-4-3-5-9-16/h6-7,11-12,17H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyIUQYTGYLRFUALT-VOTSOKGWSA-N
XLogP0.41
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
1-O-ethyl 4-O-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl) (E)-but-2-enedioate
CID 122667400
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate
CID 159561945
(2S)-2-hydroxy-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 71425574
4-O-[2-hydroxy-3-(2-methylidenemorpholin-4-yl)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664231
(2S)-3-cyclohexyl-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 59948409
(2S)-2-hydroxy-1-pyrrolidin-1-yl-3-(2-tritioethoxy)propan-1-one
CID 59066924
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
ethyl (E)-5-methyl-6-oxo-6-pyrrolidin-1-ylhex-2-enoate
CID 146168827
ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate (CID 122664258) is 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCC(O)C(=O)N1CCCCC1.
What is the InChIKey of 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is IUQYTGYLRFUALT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H23NO6/c1-11(2)22-14(19)7-6-13(18)21-10-12(17)15(20)16-8-4-3-5-9-16/h6-7,11-12,17H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 313.35 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122664258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).