ethyl 3-fluoro-1-methylazetidine-3-carboxylate

C7H12FNO2 — CID 177038256

IUPACethyl 3-fluoro-1-methylazetidine-3-carboxylate
SMILESCCOC(=O)C1(F)CN(C)C1
InChIInChI=1S/C7H12FNO2/c1-3-11-6(10)7(8)4-9(2)5-7/h3-5H2,1-2H3
InChIKeyQOCFYTSPJKZIIY-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.20
Rot. Bonds2

About ethyl 3-fluoro-1-methylazetidine-3-carboxylate

ethyl 3-fluoro-1-methylazetidine-3-carboxylate (PubChem CID 177038256) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is ethyl 3-fluoro-1-methylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-methylazetidine-3-carboxylate
PubChem CID177038256
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Nameethyl 3-fluoro-1-methylazetidine-3-carboxylate
SMILESCCOC(=O)C1(F)CN(C)C1
InChIInChI=1S/C7H12FNO2/c1-3-11-6(10)7(8)4-9(2)5-7/h3-5H2,1-2H3
InChIKeyQOCFYTSPJKZIIY-UHFFFAOYSA-N
XLogP0.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1-methylazetidine-3-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-methylazetidine-3-carboxylate (CID 177038256) is ethyl 3-fluoro-1-methylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-methylazetidine-3-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-methylazetidine-3-carboxylate is CCOC(=O)C1(F)CN(C)C1.
What is the InChIKey of ethyl 3-fluoro-1-methylazetidine-3-carboxylate?
The InChIKey is QOCFYTSPJKZIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-3-11-6(10)7(8)4-9(2)5-7/h3-5H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-methylazetidine-3-carboxylate?
ethyl 3-fluoro-1-methylazetidine-3-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-methylazetidine-3-carboxylate is sourced from PubChem (CID 177038256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).