1-(1,3-oxazolidin-3-yl)butane-1,3-dione

C7H11NO3 — CID 127006878

IUPAC1-(1,3-oxazolidin-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCOC1
InChIInChI=1S/C7H11NO3/c1-6(9)4-7(10)8-2-3-11-5-8/h2-5H2,1H3
InChIKeyJMMNKEQKLJXDER-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.22
Rot. Bonds2

About 1-(1,3-oxazolidin-3-yl)butane-1,3-dione

1-(1,3-oxazolidin-3-yl)butane-1,3-dione (PubChem CID 127006878) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-(1,3-oxazolidin-3-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-oxazolidin-3-yl)butane-1,3-dione
PubChem CID127006878
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-(1,3-oxazolidin-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCOC1
InChIInChI=1S/C7H11NO3/c1-6(9)4-7(10)8-2-3-11-5-8/h2-5H2,1H3
InChIKeyJMMNKEQKLJXDER-UHFFFAOYSA-N
XLogP-0.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-oxazinan-3-yl)butane-1,3-dione
CID 130522580
4-morpholin-4-yl-4-sulfanylidenebutan-2-one
CID 126484570
2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone
CID 167204900
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612
2-fluoro-2-methyl-1-(1,3-oxazolidin-3-yl)propan-1-one
CID 166896616
2,2-dichloro-1-(1,3-oxazolidin-3-yl)pentan-1-one
CID 67864855
ethyl 2-(1,3-oxazolidin-3-yl)prop-2-enoate
CID 175273423
N-acetylmorpholine-4-carboxamide
CID 102407930

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazolidin-3-yl)butane-1,3-dione?
The IUPAC name of 1-(1,3-oxazolidin-3-yl)butane-1,3-dione (CID 127006878) is 1-(1,3-oxazolidin-3-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1,3-oxazolidin-3-yl)butane-1,3-dione?
The canonical SMILES for 1-(1,3-oxazolidin-3-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCOC1.
What is the InChIKey of 1-(1,3-oxazolidin-3-yl)butane-1,3-dione?
The InChIKey is JMMNKEQKLJXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(9)4-7(10)8-2-3-11-5-8/h2-5H2,1H3.
What are the key properties of 1-(1,3-oxazolidin-3-yl)butane-1,3-dione?
1-(1,3-oxazolidin-3-yl)butane-1,3-dione has a molecular weight of 157.17 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazolidin-3-yl)butane-1,3-dione is sourced from PubChem (CID 127006878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).