tert-butyl 3-fluoroazetidine-1-carboxylate

C8H14FNO2 — CID 58394681

IUPACtert-butyl 3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C1
InChIInChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyXYHRLGJGHNPRNK-UHFFFAOYSA-N
MW175.20 g/mol
LogP1.58
Rot. Bonds

About tert-butyl 3-fluoroazetidine-1-carboxylate

tert-butyl 3-fluoroazetidine-1-carboxylate (PubChem CID 58394681) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is tert-butyl 3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoroazetidine-1-carboxylate
PubChem CID58394681
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Nametert-butyl 3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C1
InChIInChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChIKeyXYHRLGJGHNPRNK-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,5S)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 154575288
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R)-3-(3-fluoroazetidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846452
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
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 (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoroazetidine-1-carboxylate (CID 58394681) is tert-butyl 3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C1.
What is the InChIKey of tert-butyl 3-fluoroazetidine-1-carboxylate?
The InChIKey is XYHRLGJGHNPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-fluoroazetidine-1-carboxylate?
tert-butyl 3-fluoroazetidine-1-carboxylate has a molecular weight of 175.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 58394681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).