ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate

C13H19F2NO3 — CID 167362875

IUPACethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C2CC2(F)F)CC(C(C)(C)C)=NO1
InChIInChI=1S/C13H19F2NO3/c1-5-18-10(17)12(8-6-13(8,14)15)7-9(16-19-12)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYBENNEVMSVDGOX-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.77
Rot. Bonds3

About ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate

ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362875) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID167362875
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Nameethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C2CC2(F)F)CC(C(C)(C)C)=NO1
InChIInChI=1S/C13H19F2NO3/c1-5-18-10(17)12(8-6-13(8,14)15)7-9(16-19-12)11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYBENNEVMSVDGOX-UHFFFAOYSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-tert-butyl-5-(2,2-difluoro-3,3-dimethylcyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362737
2,2-difluoropropyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362747
2,2-difluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362753
2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 167362759
ethyl 5-ethyl-4-fluoro-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362776
2,2,2-trifluoroethyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362783
Ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 167362784
2-fluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362785
ethyl 3-tert-butyl-5-(3-ethyl-2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362790
3,3,3-trifluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362803
2,2-difluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362811
ethyl 3-tert-butyl-5-(fluoromethyl)-4H-1,2-oxazole-5-carboxylate
CID 167362826

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate (CID 167362875) is ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C2CC2(F)F)CC(C(C)(C)C)=NO1.
What is the InChIKey of ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is YBENNEVMSVDGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-5-18-10(17)12(8-6-13(8,14)15)7-9(16-19-12)11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate?
ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-5-(2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).