methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate

C21H28FN3O6 — CID 24733124

IUPACmethyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(CCOc2ccc(F)cc2)CC1C(=O)N1CCOCC1
InChIInChI=1S/C21H28FN3O6/c1-29-20(27)14-19(26)25-7-6-23(8-13-31-17-4-2-16(22)3-5-17)15-18(25)21(28)24-9-11-30-12-10-24/h2-5,18H,6-15H2,1H3
InChIKeyWPIPSIIMCYZCAC-UHFFFAOYSA-N
MW437.47 g/mol
LogP0.14
Rot. Bonds7

About methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate

methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 24733124) has the molecular formula C21H28FN3O6 and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate
PubChem CID24733124
Molecular FormulaC21H28FN3O6
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Namemethyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(CCOc2ccc(F)cc2)CC1C(=O)N1CCOCC1
InChIInChI=1S/C21H28FN3O6/c1-29-20(27)14-19(26)25-7-6-23(8-13-31-17-4-2-16(22)3-5-17)15-18(25)21(28)24-9-11-30-12-10-24/h2-5,18H,6-15H2,1H3
InChIKeyWPIPSIIMCYZCAC-UHFFFAOYSA-N
XLogP0.14
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate (CID 24733124) is methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(CCOc2ccc(F)cc2)CC1C(=O)N1CCOCC1.
What is the InChIKey of methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is WPIPSIIMCYZCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6/c1-29-20(27)14-19(26)25-7-6-23(8-13-31-17-4-2-16(22)3-5-17)15-18(25)21(28)24-9-11-30-12-10-24/h2-5,18H,6-15H2,1H3.
What are the key properties of methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 437.47 g/mol, XLogP of 0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(4-fluorophenoxy)ethyl]-2-(morpholine-4-carbonyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 24733124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).