(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate

C20H31NO4 — CID 11695973

IUPAC(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)C(Cc1ccco1)C(=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C20H31NO4/c1-14(2)17(22)16(13-15-9-7-12-24-15)18(23)25-21-19(3,4)10-8-11-20(21,5)6/h7,9,12,14,16H,8,10-11,13H2,1-6H3
InChIKeyJGCLZEFYFJSLTA-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.16
Rot. Bonds6

About (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate

(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate (PubChem CID 11695973) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate
PubChem CID11695973
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)C(Cc1ccco1)C(=O)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C20H31NO4/c1-14(2)17(22)16(13-15-9-7-12-24-15)18(23)25-21-19(3,4)10-8-11-20(21,5)6/h7,9,12,14,16H,8,10-11,13H2,1-6H3
InChIKeyJGCLZEFYFJSLTA-UHFFFAOYSA-N
XLogP4.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
1-amino-N-[1-(furan-2-yl)propan-2-yl]cyclobutane-1-carboxamide
CID 81179466
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
2-(furan-2-yl)-1-(1-methylcyclopentyl)ethanol
CID 115830206
1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(furan-2-yl)ethanol
CID 116755417
methyl 3-(furan-2-yl)-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 122388239
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
1-(furan-2-yl)propan-2-yl carbamate
CID 67843163
N-[2-[1-(aminomethyl)cyclobutyl]ethyl]-1-(furan-2-yl)propan-2-amine
CID 81170029
N-[[1-(furan-2-ylmethyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 63000497
2-(furan-2-yl)-1-(1-methylcyclopropyl)ethanamine
CID 83182565

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate (CID 11695973) is (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate is CC(C)C(=O)C(Cc1ccco1)C(=O)ON1C(C)(C)CCCC1(C)C.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate?
The InChIKey is JGCLZEFYFJSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)17(22)16(13-15-9-7-12-24-15)18(23)25-21-19(3,4)10-8-11-20(21,5)6/h7,9,12,14,16H,8,10-11,13H2,1-6H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate?
(2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate has a molecular weight of 349.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-1-yl) 2-(furan-2-ylmethyl)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 11695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).