3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione

C10H15NO4 — CID 20586614

IUPAC3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione
SMILESCCC(C)C1CN(C(C)=O)C(=O)OC1=O
InChIInChI=1S/C10H15NO4/c1-4-6(2)8-5-11(7(3)12)10(14)15-9(8)13/h6,8H,4-5H2,1-3H3
InChIKeyCLYALTKOTPSIBL-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.17
Rot. Bonds2

About 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione

3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione (PubChem CID 20586614) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione.

Molecular Properties

Compound Name3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione
PubChem CID20586614
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione
SMILESCCC(C)C1CN(C(C)=O)C(=O)OC1=O
InChIInChI=1S/C10H15NO4/c1-4-6(2)8-5-11(7(3)12)10(14)15-9(8)13/h6,8H,4-5H2,1-3H3
InChIKeyCLYALTKOTPSIBL-UHFFFAOYSA-N
XLogP1.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-acetylpiperidine-3-carboxylate
CID 14043885
methyl (3R)-1-acetylpiperidine-3-carboxylate
CID 14043886
3-Methoxycarbonyl-4-methylpiperidine-1-carboxylic acid
CID 57480184
1-Tert-butyl 3-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 57519164
1-tert-butyl 3-methyl (3R,4S)-4-methylpiperidine-1,3-dicarboxylate
CID 59277637
1-O-tert-butyl 3-O-methyl (3S,4S)-4-methylpiperidine-1,3-dicarboxylate
CID 59277656
1-tert-butyl 3-methyl (3R,4R)-rel-4-methylpiperidine-1,3-dicarboxylate
CID 59277695
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549
1-O-tert-butyl 3-O-methyl (4S)-4-methylpiperidine-1,3-dicarboxylate
CID 70308057
Dimethyl piperidine-1,3-dicarboxylate
CID 78919696
Butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate
CID 89040425
1-O-butyl 3-O-ethyl 4-methylpiperidine-1,3-dicarboxylate
CID 89853762

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione?
The IUPAC name of 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione (CID 20586614) is 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione.
What is the SMILES notation for 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione?
The canonical SMILES for 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione is CCC(C)C1CN(C(C)=O)C(=O)OC1=O.
What is the InChIKey of 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione?
The InChIKey is CLYALTKOTPSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-6(2)8-5-11(7(3)12)10(14)15-9(8)13/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione?
3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione has a molecular weight of 213.23 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-butan-2-yl-1,3-oxazinane-2,6-dione is sourced from PubChem (CID 20586614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).