tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate

C10H15FN2O3 — CID 84736152

IUPACtert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(N=C=O)C1
InChIInChI=1S/C10H15FN2O3/c1-10(2,3)16-9(15)13-4-7(11)8(5-13)12-6-14/h7-8H,4-5H2,1-3H3
InChIKeyRBHHZNDKJJDVEH-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate (PubChem CID 84736152) has the molecular formula C10H15FN2O3 and a molecular weight of 230.24 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate
PubChem CID84736152
Molecular FormulaC10H15FN2O3
Molecular Weight230.24 g/mol
Exact Mass230.11
IUPAC Nametert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(N=C=O)C1
InChIInChI=1S/C10H15FN2O3/c1-10(2,3)16-9(15)13-4-7(11)8(5-13)12-6-14/h7-8H,4-5H2,1-3H3
InChIKeyRBHHZNDKJJDVEH-UHFFFAOYSA-N
XLogP1.28
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3,5-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]piperidine-1-carboxylate
CID 168964411
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate (CID 84736152) is tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(N=C=O)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate?
The InChIKey is RBHHZNDKJJDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O3/c1-10(2,3)16-9(15)13-4-7(11)8(5-13)12-6-14/h7-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate has a molecular weight of 230.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate is sourced from PubChem (CID 84736152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).