ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate

C20H21FN2O6 — CID 42227175

IUPACethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C20H21FN2O6/c1-2-27-20(26)23-9-7-22(8-10-23)19(25)17-11-16(24)18(13-29-17)28-12-14-3-5-15(21)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyWPBOSZHTCQLMCV-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.27
Rot. Bonds5

About ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42227175) has the molecular formula C20H21FN2O6 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
PubChem CID42227175
Molecular FormulaC20H21FN2O6
Molecular Weight404.39 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C20H21FN2O6/c1-2-27-20(26)23-9-7-22(8-10-23)19(25)17-11-16(24)18(13-29-17)28-12-14-3-5-15(21)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyWPBOSZHTCQLMCV-UHFFFAOYSA-N
XLogP2.27
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate (CID 42227175) is ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WPBOSZHTCQLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6/c1-2-27-20(26)23-9-7-22(8-10-23)19(25)17-11-16(24)18(13-29-17)28-12-14-3-5-15(21)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42227175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).