tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate

C15H25NO4 — CID 72596565

IUPACtert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CCOCC2OC1(C)C
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-11-8-6-7-9-18-10-12(11)19-15(16,4)5/h6-7,11-12H,8-10H2,1-5H3
InChIKeyMLZWGBGJYWYBES-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.70
Rot. Bonds

About tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate

tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate (PubChem CID 72596565) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate
PubChem CID72596565
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CCOCC2OC1(C)C
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-11-8-6-7-9-18-10-12(11)19-15(16,4)5/h6-7,11-12H,8-10H2,1-5H3
InChIKeyMLZWGBGJYWYBES-UHFFFAOYSA-N
XLogP2.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate (CID 72596565) is tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate is CC(C)(C)OC(=O)N1C2CC=CCOCC2OC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate?
The InChIKey is MLZWGBGJYWYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-11-8-6-7-9-18-10-12(11)19-15(16,4)5/h6-7,11-12H,8-10H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate?
tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate is sourced from PubChem (CID 72596565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).