4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine

C11H17FN2O — CID 72586931

IUPAC4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine
SMILES[C-]#[N+]CC(F)=CCC1COC(C)(C)N1C
InChIInChI=1S/C11H17FN2O/c1-11(2)14(4)10(8-15-11)6-5-9(12)7-13-3/h5,10H,6-8H2,1-2,4H3
InChIKeyQKWZRRIRLHAFJI-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.22
Rot. Bonds3

About 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine

4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine (PubChem CID 72586931) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine.

Molecular Properties

Compound Name4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine
PubChem CID72586931
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine
SMILES[C-]#[N+]CC(F)=CCC1COC(C)(C)N1C
InChIInChI=1S/C11H17FN2O/c1-11(2)14(4)10(8-15-11)6-5-9(12)7-13-3/h5,10H,6-8H2,1-2,4H3
InChIKeyQKWZRRIRLHAFJI-UHFFFAOYSA-N
XLogP2.22
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(Z)-4-fluoropent-3-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59072763
(4S)-4-[(Z)-2-fluoroprop-1-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59075842
(4S)-4-[(Z)-2-fluorobut-1-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59075850
tert-butyl (4S)-4-[(Z)-3-fluoro-4-isocyanobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883042
(E)-3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-en-1-amine
CID 59883049
4-[(Z)-3-fluoro-4-isocyanobut-2-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59883062
(Z)-3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-en-1-amine
CID 59883071
4-[(Z)-4-fluoropent-3-enyl]-2,2,3-trimethyl-1,3-oxazolidine
CID 59888667
4-(4-Fluoropent-3-enyl)-2,2,3-trimethyl-1,3-oxazolidine
CID 72507529
3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-en-1-amine
CID 90832967
tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91006240
(4S)-4-(4-fluoropent-3-enyl)-2,2,3-trimethyl-1,3-oxazolidine
CID 91011999

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine?
The IUPAC name of 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine (CID 72586931) is 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine.
What is the SMILES notation for 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine?
The canonical SMILES for 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine is [C-]#[N+]CC(F)=CCC1COC(C)(C)N1C.
What is the InChIKey of 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine?
The InChIKey is QKWZRRIRLHAFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-11(2)14(4)10(8-15-11)6-5-9(12)7-13-3/h5,10H,6-8H2,1-2,4H3.
What are the key properties of 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine?
4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine has a molecular weight of 212.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-isocyanobut-2-enyl)-2,2,3-trimethyl-1,3-oxazolidine is sourced from PubChem (CID 72586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).