tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane

C15H26F3NO4 — CID 176971195

IUPACtert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane
SMILESCC(C)(C)OC(=O)N1C(CCC=O)COC1(C)C.CC(F)(F)F
InChIInChI=1S/C13H23NO4.C2H3F3/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5;1-2(3,4)5/h8,10H,6-7,9H2,1-5H3;1H3
InChIKeyULLHBIWFEIWNCN-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane

tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane (PubChem CID 176971195) has the molecular formula C15H26F3NO4 and a molecular weight of 341.37 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane
PubChem CID176971195
Molecular FormulaC15H26F3NO4
Molecular Weight341.37 g/mol
Exact Mass341.18
IUPAC Nametert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane
SMILESCC(C)(C)OC(=O)N1C(CCC=O)COC1(C)C.CC(F)(F)F
InChIInChI=1S/C13H23NO4.C2H3F3/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5;1-2(3,4)5/h8,10H,6-7,9H2,1-5H3;1H3
InChIKeyULLHBIWFEIWNCN-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane?
The IUPAC name of tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane (CID 176971195) is tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane is CC(C)(C)OC(=O)N1C(CCC=O)COC1(C)C.CC(F)(F)F.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane?
The InChIKey is ULLHBIWFEIWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4.C2H3F3/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5;1-2(3,4)5/h8,10H,6-7,9H2,1-5H3;1H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane?
tert-butyl 2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane has a molecular weight of 341.37 g/mol, XLogP of 3.91, 3 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-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoroethane is sourced from PubChem (CID 176971195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).