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

C21H22FNO6 — CID 42227171

IUPACethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C21H22FNO6/c1-2-27-21(26)15-7-9-23(10-8-15)20(25)18-11-17(24)19(13-29-18)28-12-14-3-5-16(22)6-4-14/h3-6,11,13,15H,2,7-10,12H2,1H3
InChIKeyJCXUYDZRTLDHFX-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.77
Rot. Bonds6

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

ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42227171) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate
PubChem CID42227171
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Nameethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C21H22FNO6/c1-2-27-21(26)15-7-9-23(10-8-15)20(25)18-11-17(24)19(13-29-18)28-12-14-3-5-16(22)6-4-14/h3-6,11,13,15H,2,7-10,12H2,1H3
InChIKeyJCXUYDZRTLDHFX-UHFFFAOYSA-N
XLogP2.77
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate (CID 42227171) is ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is JCXUYDZRTLDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-2-27-21(26)15-7-9-23(10-8-15)20(25)18-11-17(24)19(13-29-18)28-12-14-3-5-16(22)6-4-14/h3-6,11,13,15H,2,7-10,12H2,1H3.
What are the key properties of ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42227171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).