3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole

C7H13NO — CID 58901414

IUPAC3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole
SMILES[2H]C1CC(C(C)(C)C)=NO1
InChIInChI=1S/C7H13NO/c1-7(2,3)6-4-5-9-8-6/h4-5H2,1-3H3/i5D
InChIKeyHDHJBJRBQYAMOM-UICOGKGYSA-N
MW128.19 g/mol
LogP1.81
Rot. Bonds

About 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole

3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole (PubChem CID 58901414) has the molecular formula C7H13NO and a molecular weight of 128.19 g/mol. Its IUPAC name is 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole
PubChem CID58901414
Molecular FormulaC7H13NO
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole
SMILES[2H]C1CC(C(C)(C)C)=NO1
InChIInChI=1S/C7H13NO/c1-7(2,3)6-4-5-9-8-6/h4-5H2,1-3H3/i5D
InChIKeyHDHJBJRBQYAMOM-UICOGKGYSA-N
XLogP1.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole (CID 58901414) is 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole is [2H]C1CC(C(C)(C)C)=NO1.
What is the InChIKey of 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole?
The InChIKey is HDHJBJRBQYAMOM-UICOGKGYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)6-4-5-9-8-6/h4-5H2,1-3H3/i5D.
What are the key properties of 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole?
3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole has a molecular weight of 128.19 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-deuterio-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58901414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).