2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate

C14H16FNO4 — CID 164673410

IUPAC2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN1C(=O)OCc1ccccc1F
InChIInChI=1S/C14H16FNO4/c1-2-19-13(17)12-7-8-16(12)14(18)20-9-10-5-3-4-6-11(10)15/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyNCCQMBWKHWVNGD-LBPRGKRZSA-N
MW281.28 g/mol
LogP2.10
Rot. Bonds4

About 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate

2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate (PubChem CID 164673410) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate
PubChem CID164673410
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN1C(=O)OCc1ccccc1F
InChIInChI=1S/C14H16FNO4/c1-2-19-13(17)12-7-8-16(12)14(18)20-9-10-5-3-4-6-11(10)15/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyNCCQMBWKHWVNGD-LBPRGKRZSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate (CID 164673410) is 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CCN1C(=O)OCc1ccccc1F.
What is the InChIKey of 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate?
The InChIKey is NCCQMBWKHWVNGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-2-19-13(17)12-7-8-16(12)14(18)20-9-10-5-3-4-6-11(10)15/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate?
2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate has a molecular weight of 281.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate is sourced from PubChem (CID 164673410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).