3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate

C14H23NO4 — CID 619618

IUPAC3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate
SMILESCC(=O)OCCCC1CCC2CC(C)(O)C(=O)N2C1
InChIInChI=1S/C14H23NO4/c1-10(16)19-7-3-4-11-5-6-12-8-14(2,18)13(17)15(12)9-11/h11-12,18H,3-9H2,1-2H3
InChIKeyHIPZDFSEYHSPSI-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.09
Rot. Bonds4

About 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate

3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate (PubChem CID 619618) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate.

Molecular Properties

Compound Name3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate
PubChem CID619618
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate
SMILESCC(=O)OCCCC1CCC2CC(C)(O)C(=O)N2C1
InChIInChI=1S/C14H23NO4/c1-10(16)19-7-3-4-11-5-6-12-8-14(2,18)13(17)15(12)9-11/h11-12,18H,3-9H2,1-2H3
InChIKeyHIPZDFSEYHSPSI-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate
CID 114239149
2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)ethyl acetate
CID 149920047
[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate
CID 15923401
(3S,3'R,8S,8aS)-3-(hydroxymethyl)-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546050
2-[1-(2-Methyloxolane-2-carbonyl)piperidin-2-yl]acetic acid
CID 80181330
3-[1-(2-Methyloxolane-2-carbonyl)piperidin-2-yl]propanoic acid
CID 80181333
3-[1-(3-Methyloxolane-2-carbonyl)piperidin-2-yl]propanoic acid
CID 81579234
diethyl 2-(1-hydroxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-yl)propanedioate
CID 81880997
ethyl 2-(1-hydroxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-yl)-3-methylbutanoate
CID 81886314
ethyl 1-hydroxy-3,5,6,7,8,8a-hexahydro-2H-indolizine-1-carboxylate
CID 81886383
ethyl 2-(1-hydroxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-yl)acetate
CID 81886742
ethyl 2-(1-hydroxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-yl)butanoate
CID 81886823

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate?
The IUPAC name of 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate (CID 619618) is 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate.
What is the SMILES notation for 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate?
The canonical SMILES for 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate is CC(=O)OCCCC1CCC2CC(C)(O)C(=O)N2C1.
What is the InChIKey of 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate?
The InChIKey is HIPZDFSEYHSPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(16)19-7-3-4-11-5-6-12-8-14(2,18)13(17)15(12)9-11/h11-12,18H,3-9H2,1-2H3.
What are the key properties of 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate?
3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate has a molecular weight of 269.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl)propyl acetate is sourced from PubChem (CID 619618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).