tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H23FN2O3 — CID 91006240

IUPACtert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]CC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23FN2O3/c1-14(2,3)21-13(19)18-12(10-20-15(18,4)5)8-7-11(16)9-17-6/h7,12H,8-10H2,1-5H3/t12-/m0/s1
InChIKeyCFYNRBXNOLNEOA-LBPRGKRZSA-N
MW298.36 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91006240) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91006240
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Nametert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILES[C-]#[N+]CC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23FN2O3/c1-14(2,3)21-13(19)18-12(10-20-15(18,4)5)8-7-11(16)9-17-6/h7,12H,8-10H2,1-5H3/t12-/m0/s1
InChIKeyCFYNRBXNOLNEOA-LBPRGKRZSA-N
XLogP3.52
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl (4S)-4-[(E)-1-fluorohexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801751
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768
tert-butyl (4S)-4-[(Z)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883032
tert-butyl (4S)-4-[(Z)-3-fluoro-4-isocyanobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883042
4-[(Z)-3-fluoro-4-isocyanobut-2-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59883062
tert-butyl (4S)-4-[(Z)-4-ethylperoxy-3-fluorobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883069
tert-butyl (4S)-4-[(Z)-3-fluoro-4-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883079
tert-Butyl-(4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68854392
4-(3-Fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine
CID 72586931
tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90845464
tert-butyl (4S)-4-(3-fluoro-4-hydroxybut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91358930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91006240) is tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is [C-]#[N+]CC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CFYNRBXNOLNEOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-14(2,3)21-13(19)18-12(10-20-15(18,4)5)8-7-11(16)9-17-6/h7,12H,8-10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91006240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).