ethyl 3-fluoromorpholine-4-carboxylate

C7H12FNO3 — CID 90422258

IUPACethyl 3-fluoromorpholine-4-carboxylate
SMILESCCOC(=O)N1CCOCC1F
InChIInChI=1S/C7H12FNO3/c1-2-12-7(10)9-3-4-11-5-6(9)8/h6H,2-5H2,1H3
InChIKeyLGLHGNZXPHODBJ-UHFFFAOYSA-N
MW177.17 g/mol
LogP0.77
Rot. Bonds1

About ethyl 3-fluoromorpholine-4-carboxylate

ethyl 3-fluoromorpholine-4-carboxylate (PubChem CID 90422258) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is ethyl 3-fluoromorpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoromorpholine-4-carboxylate
PubChem CID90422258
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Nameethyl 3-fluoromorpholine-4-carboxylate
SMILESCCOC(=O)N1CCOCC1F
InChIInChI=1S/C7H12FNO3/c1-2-12-7(10)9-3-4-11-5-6(9)8/h6H,2-5H2,1H3
InChIKeyLGLHGNZXPHODBJ-UHFFFAOYSA-N
XLogP0.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoromorpholine-4-carboxylate?
The IUPAC name of ethyl 3-fluoromorpholine-4-carboxylate (CID 90422258) is ethyl 3-fluoromorpholine-4-carboxylate.
What is the SMILES notation for ethyl 3-fluoromorpholine-4-carboxylate?
The canonical SMILES for ethyl 3-fluoromorpholine-4-carboxylate is CCOC(=O)N1CCOCC1F.
What is the InChIKey of ethyl 3-fluoromorpholine-4-carboxylate?
The InChIKey is LGLHGNZXPHODBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-2-12-7(10)9-3-4-11-5-6(9)8/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-fluoromorpholine-4-carboxylate?
ethyl 3-fluoromorpholine-4-carboxylate has a molecular weight of 177.17 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoromorpholine-4-carboxylate is sourced from PubChem (CID 90422258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).