tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate

C18H21FN2O3 — CID 146336601

IUPACtert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C18H21FN2O3/c1-5-6-14(20-17(22)23-18(2,3)4)15-11-16(24-21-15)12-7-9-13(19)10-8-12/h5,7-11,14H,1,6H2,2-4H3,(H,20,22)
InChIKeyFXWKHYIRQKLYRI-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate

tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate (PubChem CID 146336601) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate
PubChem CID146336601
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C18H21FN2O3/c1-5-6-14(20-17(22)23-18(2,3)4)15-11-16(24-21-15)12-7-9-13(19)10-8-12/h5,7-11,14H,1,6H2,2-4H3,(H,20,22)
InChIKeyFXWKHYIRQKLYRI-UHFFFAOYSA-N
XLogP4.62
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate (CID 146336601) is tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate?
The InChIKey is FXWKHYIRQKLYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-5-6-14(20-17(22)23-18(2,3)4)15-11-16(24-21-15)12-7-9-13(19)10-8-12/h5,7-11,14H,1,6H2,2-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate?
tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate has a molecular weight of 332.38 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]but-3-enyl]carbamate is sourced from PubChem (CID 146336601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).