formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate

C22H31FN2O7 — CID 154922503

IUPACformic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCC(N2CC(COc3ccc(F)cc3)OCC2=O)CC1.O=CO
InChIInChI=1S/C21H29FN2O5.CH2O2/c1-27-21(26)3-2-10-23-11-8-17(9-12-23)24-13-19(29-15-20(24)25)14-28-18-6-4-16(22)5-7-18;2-1-3/h4-7,17,19H,2-3,8-15H2,1H3;1H,(H,2,3)
InChIKeyUBNSDUAAJLINAJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP1.55
Rot. Bonds8

About formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate

formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate (PubChem CID 154922503) has the molecular formula C22H31FN2O7 and a molecular weight of 454.50 g/mol. Its IUPAC name is formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameformic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate
PubChem CID154922503
Molecular FormulaC22H31FN2O7
Molecular Weight454.50 g/mol
Exact Mass454.21
IUPAC Nameformic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCC(N2CC(COc3ccc(F)cc3)OCC2=O)CC1.O=CO
InChIInChI=1S/C21H29FN2O5.CH2O2/c1-27-21(26)3-2-10-23-11-8-17(9-12-23)24-13-19(29-15-20(24)25)14-28-18-6-4-16(22)5-7-18;2-1-3/h4-7,17,19H,2-3,8-15H2,1H3;1H,(H,2,3)
InChIKeyUBNSDUAAJLINAJ-UHFFFAOYSA-N
XLogP1.55
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6R)-4-(1-ethylpiperidin-4-yl)-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 125161379
2-[4-[(2R)-2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]-N-methylacetamide
CID 125156221
(6R)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one
CID 125159849
2-[4-[(2R)-2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 125177176
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]morpholin-3-one
CID 125178356
(6S)-4-[1-(cyclobutylmethyl)piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
CID 125178160
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]morpholin-3-one
CID 125175144
4-[1-(3-aminopropanoyl)piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one;hydrochloride
CID 154919485
6-[(4-fluorophenoxy)methyl]-4-[1-(4-pyrazol-1-ylbutanoyl)piperidin-4-yl]morpholin-3-one
CID 146045576
6-[(4-fluorophenoxy)methyl]-4-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]morpholin-3-one
CID 118790903
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]morpholin-3-one
CID 125179516
(6S)-6-[(4-fluorophenoxy)methyl]-4-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]morpholin-3-one
CID 125170900

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate?
The IUPAC name of formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate (CID 154922503) is formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate?
The canonical SMILES for formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate is COC(=O)CCCN1CCC(N2CC(COc3ccc(F)cc3)OCC2=O)CC1.O=CO.
What is the InChIKey of formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate?
The InChIKey is UBNSDUAAJLINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O5.CH2O2/c1-27-21(26)3-2-10-23-11-8-17(9-12-23)24-13-19(29-15-20(24)25)14-28-18-6-4-16(22)5-7-18;2-1-3/h4-7,17,19H,2-3,8-15H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate?
formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate has a molecular weight of 454.50 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-[4-[2-[(4-fluorophenoxy)methyl]-5-oxomorpholin-4-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 154922503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).