butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate

C13H21NO5 — CID 89040425

IUPACbutyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate
SMILESCCCCOC(=O)N1CC(C(C)CC)C(=O)OC1=O
InChIInChI=1S/C13H21NO5/c1-4-6-7-18-12(16)14-8-10(9(3)5-2)11(15)19-13(14)17/h9-10H,4-8H2,1-3H3
InChIKeySJCHZDRNEZLOJW-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.56
Rot. Bonds5

About butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate

butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate (PubChem CID 89040425) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate
PubChem CID89040425
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namebutyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate
SMILESCCCCOC(=O)N1CC(C(C)CC)C(=O)OC1=O
InChIInChI=1S/C13H21NO5/c1-4-6-7-18-12(16)14-8-10(9(3)5-2)11(15)19-13(14)17/h9-10H,4-8H2,1-3H3
InChIKeySJCHZDRNEZLOJW-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate?
The IUPAC name of butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate (CID 89040425) is butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate?
The canonical SMILES for butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate is CCCCOC(=O)N1CC(C(C)CC)C(=O)OC1=O.
What is the InChIKey of butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate?
The InChIKey is SJCHZDRNEZLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-6-7-18-12(16)14-8-10(9(3)5-2)11(15)19-13(14)17/h9-10H,4-8H2,1-3H3.
What are the key properties of butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate?
butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-butan-2-yl-2,6-dioxo-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 89040425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).