diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate

C22H37NO6 — CID 71480410

IUPACdiethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C1CC1)[C@@H](C=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C22H37NO6/c1-7-27-19(25)18(20(26)28-8-2)17(15-10-11-15)16(14-24)29-23-21(3,4)12-9-13-22(23,5)6/h14-18H,7-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyQHLICYKAXVBVPK-IAGOWNOFSA-N
MW411.54 g/mol
LogP3.30
Rot. Bonds10

About diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate

diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate (PubChem CID 71480410) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate
PubChem CID71480410
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Namediethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C1CC1)[C@@H](C=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C22H37NO6/c1-7-27-19(25)18(20(26)28-8-2)17(15-10-11-15)16(14-24)29-23-21(3,4)12-9-13-22(23,5)6/h14-18H,7-13H2,1-6H3/t16-,17-/m1/s1
InChIKeyQHLICYKAXVBVPK-IAGOWNOFSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate (CID 71480410) is diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C1CC1)[C@@H](C=O)ON1C(C)(C)CCCC1(C)C.
What is the InChIKey of diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate?
The InChIKey is QHLICYKAXVBVPK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H37NO6/c1-7-27-19(25)18(20(26)28-8-2)17(15-10-11-15)16(14-24)29-23-21(3,4)12-9-13-22(23,5)6/h14-18H,7-13H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate?
diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate has a molecular weight of 411.54 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate is sourced from PubChem (CID 71480410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).