[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

C22H34N2O6 — CID 138751743

IUPAC[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OCC2CN(O)C(=O)[C@](CC)(CC=C)C2)CCCN(O)C1=O
InChIInChI=1S/C22H34N2O6/c1-4-9-21(6-3)14-17(15-24(29)19(21)26)16-30-18(25)8-12-22(10-5-2)11-7-13-23(28)20(22)27/h4-5,17,28-29H,1-2,6-16H2,3H3/t17?,21-,22-/m1/s1
InChIKeyXMYAGSLPROXMIW-TWBYEDGTSA-N
MW422.52 g/mol
LogP3.09
Rot. Bonds10

About [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (PubChem CID 138751743) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Name[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
PubChem CID138751743
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OCC2CN(O)C(=O)[C@](CC)(CC=C)C2)CCCN(O)C1=O
InChIInChI=1S/C22H34N2O6/c1-4-9-21(6-3)14-17(15-24(29)19(21)26)16-30-18(25)8-12-22(10-5-2)11-7-13-23(28)20(22)27/h4-5,17,28-29H,1-2,6-16H2,3H3/t17?,21-,22-/m1/s1
InChIKeyXMYAGSLPROXMIW-TWBYEDGTSA-N
XLogP3.09
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethyl-1-hydroxy-3-prop-2-enylpiperidin-2-one
CID 89318251
methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 155131372
methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 129141788
ethyl 3-(8-ethyl-3-formyl-6,7-dihydro-5H-indolizin-8-yl)propanoate
CID 25229384
methyl 3-(8-ethyl-3-formyl-6,7-dihydro-5H-indolizin-8-yl)propanoate
CID 11032716
(3S)-3-ethyl-1-[(E)-4-[(3S)-3-ethyl-2-oxopiperidin-3-yl]but-2-enyl]-3-prop-2-enylpiperidin-2-one
CID 146608070
propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate
CID 10977621
3-benzyl-3-ethyl-1-methylpiperidin-2-one
CID 23448180
prop-2-enyl 1,3-dimethyl-2-oxopiperidine-3-carboxylate
CID 155131391
3-(butanoyloxymethyl)piperidine-1-carboxylic acid
CID 19081025
5-ethyl-1-hydroxy-5-prop-2-enylpiperidin-2-one
CID 123724367
4-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)methoxy]-4-oxobutanoic acid
CID 151524547

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The IUPAC name of [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (CID 138751743) is [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.
What is the SMILES notation for [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The canonical SMILES for [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is C=CC[C@]1(CCC(=O)OCC2CN(O)C(=O)[C@](CC)(CC=C)C2)CCCN(O)C1=O.
What is the InChIKey of [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The InChIKey is XMYAGSLPROXMIW-TWBYEDGTSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-4-9-21(6-3)14-17(15-24(29)19(21)26)16-30-18(25)8-12-22(10-5-2)11-7-13-23(28)20(22)27/h4-5,17,28-29H,1-2,6-16H2,3H3/t17?,21-,22-/m1/s1.
What are the key properties of [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
[(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate has a molecular weight of 422.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-ethyl-1-hydroxy-6-oxo-5-prop-2-enylpiperidin-3-yl]methyl 3-[(3R)-1-hydroxy-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is sourced from PubChem (CID 138751743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).