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

C21H23FN2O6 — CID 42227292

IUPACethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C21H23FN2O6/c1-2-28-21(27)24-9-7-16(8-10-24)23-20(26)18-11-17(25)19(13-30-18)29-12-14-3-5-15(22)6-4-14/h3-6,11,13,16H,2,7-10,12H2,1H3,(H,23,26)
InChIKeyIDUFDTGHFJFRAN-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.71
Rot. Bonds6

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

ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 42227292) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID42227292
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C21H23FN2O6/c1-2-28-21(27)24-9-7-16(8-10-24)23-20(26)18-11-17(25)19(13-30-18)29-12-14-3-5-15(22)6-4-14/h3-6,11,13,16H,2,7-10,12H2,1H3,(H,23,26)
InChIKeyIDUFDTGHFJFRAN-UHFFFAOYSA-N
XLogP2.71
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-Methyl-2-(phenylmethoxycarbonylamino)butanoic acid [2-oxo-2-(1-piperidinyl)ethyl] ester
CID 2999218
(2-oxo-2-piperidin-1-ylethyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7117545
Benzyl 4-[(2-methoxyethyl)amino]piperidine-1-carboxylate
CID 68600823
ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperazine-1-carboxylate
CID 42227175
N-(2-(cyclohex-1-en-1-yl)ethyl)-5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamide
CID 42227189
N-(1-benzylpiperidin-4-yl)-5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamide
CID 42227287
Ethyl 4-(5-((4-fluorobenzyl)oxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamido)piperidine-1-carboxylate
CID 42441283
Omarigliptin Impurity 28
CID 118613910
5-((4-fluorobenzyl)oxy)-4-oxo-N-(3-phenylpropyl)-4H-pyran-2-carboxamide
CID 42227209
Benzyl 3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 16069982
5-(benzyloxy)-N-isopropyl-4-oxo-4H-pyran-2-carboxamide
CID 42226901
5-(benzyloxy)-N-(cyclohexylmethyl)-4-oxo-4H-pyran-2-carboxamide
CID 42226995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate (CID 42227292) is ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IDUFDTGHFJFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6/c1-2-28-21(27)24-9-7-16(8-10-24)23-20(26)18-11-17(25)19(13-30-18)29-12-14-3-5-15(22)6-4-14/h3-6,11,13,16H,2,7-10,12H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 42227292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).