3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

C12H20FNO3 — CID 167362869

IUPAC3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCCF)CC(C(C)C)=NO1
InChIInChI=1S/C12H20FNO3/c1-4-12(11(15)16-7-5-6-13)8-10(9(2)3)14-17-12/h9H,4-8H2,1-3H3
InChIKeyHDOQZZHYXNXNHI-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.47
Rot. Bonds6

About 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362869) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362869
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCCF)CC(C(C)C)=NO1
InChIInChI=1S/C12H20FNO3/c1-4-12(11(15)16-7-5-6-13)8-10(9(2)3)14-17-12/h9H,4-8H2,1-3H3
InChIKeyHDOQZZHYXNXNHI-UHFFFAOYSA-N
XLogP2.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 4-fluoro-5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362812

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167362869) is 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is CCC1(C(=O)OCCCF)CC(C(C)C)=NO1.
What is the InChIKey of 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is HDOQZZHYXNXNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-4-12(11(15)16-7-5-6-13)8-10(9(2)3)14-17-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).