1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate

C11H18FNO4 — CID 175394169

IUPAC1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)OCF)C1
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-5-11(4,6-13)8(14)16-7-12/h5-7H2,1-4H3
InChIKeySTERYDVOFCTQRC-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.71
Rot. Bonds2

About 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate (PubChem CID 175394169) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate
PubChem CID175394169
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)OCF)C1
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-5-11(4,6-13)8(14)16-7-12/h5-7H2,1-4H3
InChIKeySTERYDVOFCTQRC-UHFFFAOYSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate (CID 175394169) is 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(C)(C(=O)OCF)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate?
The InChIKey is STERYDVOFCTQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-10(2,3)17-9(15)13-5-11(4,6-13)8(14)16-7-12/h5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate has a molecular weight of 247.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 175394169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).