(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one

C14H23NO2 — CID 15038486

IUPAC(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one
SMILESC[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C
InChIInChI=1S/C14H23NO2/c1-11-12(10-14(16)17-11)6-5-8-13-7-3-4-9-15(13)2/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/b8-5+/t11-,12+,13+/m0/s1
InChIKeyGWRXGSVCPYKRNL-CAJTZJJPSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds3

About (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one

(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one (PubChem CID 15038486) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one
PubChem CID15038486
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one
SMILESC[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C
InChIInChI=1S/C14H23NO2/c1-11-12(10-14(16)17-11)6-5-8-13-7-3-4-9-15(13)2/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/b8-5+/t11-,12+,13+/m0/s1
InChIKeyGWRXGSVCPYKRNL-CAJTZJJPSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one (CID 15038486) is (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one is C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C.
What is the InChIKey of (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one?
The InChIKey is GWRXGSVCPYKRNL-CAJTZJJPSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11-12(10-14(16)17-11)6-5-8-13-7-3-4-9-15(13)2/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/b8-5+/t11-,12+,13+/m0/s1.
What are the key properties of (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one?
(4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one has a molecular weight of 237.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methyl-4-[(E)-3-[(2R)-1-methylpiperidin-2-yl]prop-2-enyl]oxolan-2-one is sourced from PubChem (CID 15038486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).