tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H24FNO3 — CID 23570623

IUPACtert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1
InChIInChI=1S/C19H24FNO3/c1-7-13-8-10-14(11-9-13)16-15(12-20)21(19(5,6)23-16)17(22)24-18(2,3)4/h1,8-11,15-16H,12H2,2-6H3
InChIKeyUYABMUGYGWVYSL-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23570623) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID23570623
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1
InChIInChI=1S/C19H24FNO3/c1-7-13-8-10-14(11-9-13)16-15(12-20)21(19(5,6)23-16)17(22)24-18(2,3)4/h1,8-11,15-16H,12H2,2-6H3
InChIKeyUYABMUGYGWVYSL-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 23570623) is tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1.
What is the InChIKey of tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UYABMUGYGWVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-7-13-8-10-14(11-9-13)16-15(12-20)21(19(5,6)23-16)17(22)24-18(2,3)4/h1,8-11,15-16H,12H2,2-6H3.
What are the key properties of tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23570623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).