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

C8H13NO3 — CID 130522580

IUPAC1-(1,3-oxazinan-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCOC1
InChIInChI=1S/C8H13NO3/c1-7(10)5-8(11)9-3-2-4-12-6-9/h2-6H2,1H3
InChIKeyBBMBDDNQAOPGBE-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.17
Rot. Bonds2

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

1-(1,3-oxazinan-3-yl)butane-1,3-dione (PubChem CID 130522580) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(1,3-oxazinan-3-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-oxazinan-3-yl)butane-1,3-dione
PubChem CID130522580
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-(1,3-oxazinan-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCOC1
InChIInChI=1S/C8H13NO3/c1-7(10)5-8(11)9-3-2-4-12-6-9/h2-6H2,1H3
InChIKeyBBMBDDNQAOPGBE-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.17
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-oxazolidin-3-yl)butane-1,3-dione
CID 127006878
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
2-(4-methylphenoxy)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739630
2-(4-bromophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739668
2-(2-fluorophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739662
3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
(1-ethyl-3,3-difluorocyclobutyl)-(1,3-oxazinan-3-yl)methanone
CID 142295178
(1-amino-3,3-difluorocyclobutyl)-(1,3-oxazinan-3-yl)methanone
CID 162607392
1,3-oxazinan-3-yl acetate
CID 10486979
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
N-[2-[2-(1,3-oxazinan-3-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166420101
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazinan-3-yl)butane-1,3-dione?
The IUPAC name of 1-(1,3-oxazinan-3-yl)butane-1,3-dione (CID 130522580) is 1-(1,3-oxazinan-3-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1,3-oxazinan-3-yl)butane-1,3-dione?
The canonical SMILES for 1-(1,3-oxazinan-3-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCCOC1.
What is the InChIKey of 1-(1,3-oxazinan-3-yl)butane-1,3-dione?
The InChIKey is BBMBDDNQAOPGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(10)5-8(11)9-3-2-4-12-6-9/h2-6H2,1H3.
What are the key properties of 1-(1,3-oxazinan-3-yl)butane-1,3-dione?
1-(1,3-oxazinan-3-yl)butane-1,3-dione has a molecular weight of 171.20 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazinan-3-yl)butane-1,3-dione is sourced from PubChem (CID 130522580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).