tert-butyl 2-fluoroazetidine-1-carboxylate

C8H14FNO2 — CID 141373456

IUPACtert-butyl 2-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1F
InChIInChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3
InChIKeyMNQFJHNMWSPFLI-UHFFFAOYSA-N
MW175.20 g/mol
LogP1.92
Rot. Bonds

About tert-butyl 2-fluoroazetidine-1-carboxylate

tert-butyl 2-fluoroazetidine-1-carboxylate (PubChem CID 141373456) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is tert-butyl 2-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoroazetidine-1-carboxylate
PubChem CID141373456
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Nametert-butyl 2-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1F
InChIInChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3
InChIKeyMNQFJHNMWSPFLI-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-iodoazetidine-1-carboxylate
CID 11000522
3-Oxo-azetidine-1-carboxylic acid tert-butyl ester
CID 1519404
1-(tert-Butoxycarbonyl)azetidine
CID 11205910
Potassium (1-(tert-butoxycarbonyl)azetidin-3-yl)trifluoroborate
CID 71696866
1-Boc-3-fluoro-3-methylazetidine
CID 55271007
Tert-butyl 3-hydroxy-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986409
tert-Butyl 3-(aminomethyl)-3-fluoroazetidine-1-carboxylate
CID 53487876
Tert-butyl 3-(bromomethyl)-3-fluoroazetidine-1-carboxylate
CID 72208291
Tert-butyl 3-ethynyl-3-fluoroazetidine-1-carboxylate
CID 132327628
Tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
CID 58043108
tert-butyl N-(1-fluoroethyl)-N-methylcarbamate
CID 129157469
Tert-butyl 3-(trifluoromethyl)azetidine-1-carboxylate
CID 132602940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-fluoroazetidine-1-carboxylate (CID 141373456) is tert-butyl 2-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1F.
What is the InChIKey of tert-butyl 2-fluoroazetidine-1-carboxylate?
The InChIKey is MNQFJHNMWSPFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-5-4-6(10)9/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-fluoroazetidine-1-carboxylate?
tert-butyl 2-fluoroazetidine-1-carboxylate has a molecular weight of 175.20 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 141373456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).