tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate

C9H16FNO2 — CID 55271007

IUPACtert-butyl 3-fluoro-3-methylazetidine-1-carboxylate
SMILESCC1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)11-5-9(4,10)6-11/h5-6H2,1-4H3
InChIKeyAGXAHUBWNJNHPD-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.97
Rot. Bonds

About tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate

tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate (PubChem CID 55271007) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-methylazetidine-1-carboxylate
PubChem CID55271007
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nametert-butyl 3-fluoro-3-methylazetidine-1-carboxylate
SMILESCC1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)11-5-9(4,10)6-11/h5-6H2,1-4H3
InChIKeyAGXAHUBWNJNHPD-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate (CID 55271007) is tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate is CC1(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate?
The InChIKey is AGXAHUBWNJNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)11-5-9(4,10)6-11/h5-6H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate?
tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 55271007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).