tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate

C12H21NO3 — CID 45097990

IUPACtert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1=NC(C)(C)CO1
InChIInChI=1S/C12H21NO3/c1-8(10(14)16-11(2,3)4)9-13-12(5,6)7-15-9/h8H,7H2,1-6H3
InChIKeyPXEAKGUJPFQDJJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate

tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate (PubChem CID 45097990) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
PubChem CID45097990
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1=NC(C)(C)CO1
InChIInChI=1S/C12H21NO3/c1-8(10(14)16-11(2,3)4)9-13-12(5,6)7-15-9/h8H,7H2,1-6H3
InChIKeyPXEAKGUJPFQDJJ-UHFFFAOYSA-N
XLogP2.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate (CID 45097990) is tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate is CC(C(=O)OC(C)(C)C)C1=NC(C)(C)CO1.
What is the InChIKey of tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
The InChIKey is PXEAKGUJPFQDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(10(14)16-11(2,3)4)9-13-12(5,6)7-15-9/h8H,7H2,1-6H3.
What are the key properties of tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate?
tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate has a molecular weight of 227.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 45097990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).