1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione

C8H9NO5 — CID 59960018

IUPAC1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione
SMILESCC1(ON2C(=O)CC2=O)COC(=O)C1
InChIInChI=1S/C8H9NO5/c1-8(3-7(12)13-4-8)14-9-5(10)2-6(9)11/h2-4H2,1H3
InChIKeyXWNFWFDDOXTCKG-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.62
Rot. Bonds2

About 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione

1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione (PubChem CID 59960018) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione
PubChem CID59960018
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione
SMILESCC1(ON2C(=O)CC2=O)COC(=O)C1
InChIInChI=1S/C8H9NO5/c1-8(3-7(12)13-4-8)14-9-5(10)2-6(9)11/h2-4H2,1H3
InChIKeyXWNFWFDDOXTCKG-UHFFFAOYSA-N
XLogP-0.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.62
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

(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603
(4-methyl-2-oxooxan-4-yl) formate
CID 54294385
4,4-diaminooxolan-2-one
CID 123435745
3,3,12,12-tetramethyl-1,5,10,14-tetraoxacyclooctadecane-6,9,15,18-tetrone
CID 604363
(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methyloxolan-2-one
CID 143195353
4-(4-hydroxyphenyl)-4-methyloxolan-2-one
CID 105445803
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
6,6-dimethyl-1,4-dioxepan-2-one
CID 10219498
3,3-dimethyl-1,5-dioxacyclohexadecane-6,16-dione
CID 70605767
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione?
The IUPAC name of 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione (CID 59960018) is 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione.
What is the SMILES notation for 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione?
The canonical SMILES for 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione is CC1(ON2C(=O)CC2=O)COC(=O)C1.
What is the InChIKey of 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione?
The InChIKey is XWNFWFDDOXTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-8(3-7(12)13-4-8)14-9-5(10)2-6(9)11/h2-4H2,1H3.
What are the key properties of 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione?
1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione has a molecular weight of 199.16 g/mol, XLogP of -0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-oxooxolan-3-yl)oxyazetidine-2,4-dione is sourced from PubChem (CID 59960018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).