2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde

C8H13NO3 — CID 2794074

IUPAC2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESCC(C)(C)C1OC(=O)CN1C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)7-9(5-10)4-6(11)12-7/h5,7H,4H2,1-3H3
InChIKeyAJTBIFVSVXOWHF-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.37
Rot. Bonds1

About 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde

2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde (PubChem CID 2794074) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde
PubChem CID2794074
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESCC(C)(C)C1OC(=O)CN1C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)7-9(5-10)4-6(11)12-7/h5,7H,4H2,1-3H3
InChIKeyAJTBIFVSVXOWHF-UHFFFAOYSA-N
XLogP0.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde (CID 2794074) is 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde is CC(C)(C)C1OC(=O)CN1C=O.
What is the InChIKey of 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde?
The InChIKey is AJTBIFVSVXOWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)7-9(5-10)4-6(11)12-7/h5,7H,4H2,1-3H3.
What are the key properties of 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde?
2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-oxo-1,3-oxazolidine-3-carbaldehyde is sourced from PubChem (CID 2794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).