ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate

C15H18FNO4 — CID 117475900

IUPACethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-2-21-15(19)14(18)11-3-4-12(13(16)9-11)10-17-5-7-20-8-6-17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOGICVMPWKUCMLE-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate

ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate (PubChem CID 117475900) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
PubChem CID117475900
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-2-21-15(19)14(18)11-3-4-12(13(16)9-11)10-17-5-7-20-8-6-17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOGICVMPWKUCMLE-UHFFFAOYSA-N
XLogP1.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate (CID 117475900) is ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CN2CCOCC2)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate?
The InChIKey is OGICVMPWKUCMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-2-21-15(19)14(18)11-3-4-12(13(16)9-11)10-17-5-7-20-8-6-17/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate?
ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate has a molecular weight of 295.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117475900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).