ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate

C14H24F2N2O4 — CID 3775398

IUPACethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate
SMILESCCOC(=O)C(F)CN1CCN(CC(F)C(=O)OCC)CC1
InChIInChI=1S/C14H24F2N2O4/c1-3-21-13(19)11(15)9-17-5-7-18(8-6-17)10-12(16)14(20)22-4-2/h11-12H,3-10H2,1-2H3
InChIKeyMUYVCGTVTUYZSS-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.41
Rot. Bonds8

About ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate

ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate (PubChem CID 3775398) has the molecular formula C14H24F2N2O4 and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate
PubChem CID3775398
Molecular FormulaC14H24F2N2O4
Molecular Weight322.35 g/mol
Exact Mass322.17
IUPAC Nameethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate
SMILESCCOC(=O)C(F)CN1CCN(CC(F)C(=O)OCC)CC1
InChIInChI=1S/C14H24F2N2O4/c1-3-21-13(19)11(15)9-17-5-7-18(8-6-17)10-12(16)14(20)22-4-2/h11-12H,3-10H2,1-2H3
InChIKeyMUYVCGTVTUYZSS-UHFFFAOYSA-N
XLogP0.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate?
The IUPAC name of ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate (CID 3775398) is ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate.
What is the SMILES notation for ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate?
The canonical SMILES for ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate is CCOC(=O)C(F)CN1CCN(CC(F)C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate?
The InChIKey is MUYVCGTVTUYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O4/c1-3-21-13(19)11(15)9-17-5-7-18(8-6-17)10-12(16)14(20)22-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate?
ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate has a molecular weight of 322.35 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate is sourced from PubChem (CID 3775398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).