tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H23FN2O3 — CID 23570627

IUPACtert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]C#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1
InChIInChI=1S/C20H23FN2O3/c1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-9-7-14(8-10-15)11-12-22-6/h7-10,16-17H,13H2,1-5H3
InChIKeyGCEDTWOYIHUPRX-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23570627) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID23570627
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Nametert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]C#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1
InChIInChI=1S/C20H23FN2O3/c1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-9-7-14(8-10-15)11-12-22-6/h7-10,16-17H,13H2,1-5H3
InChIKeyGCEDTWOYIHUPRX-UHFFFAOYSA-N
XLogP4.30
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 158659738
tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570604
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 58631215
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570619
tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86695464
ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
CID 23570581
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
CID 123366921
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 23570627) is tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is [C-]#[N+]C#Cc1ccc(C2OC(C)(C)N(C(=O)OC(C)(C)C)C2CF)cc1.
What is the InChIKey of tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GCEDTWOYIHUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-9-7-14(8-10-15)11-12-22-6/h7-10,16-17H,13H2,1-5H3.
What are the key properties of tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23570627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).