methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate

C21H30FNO4 — CID 59577152

IUPACmethyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H30FNO4/c1-21(2,3)17-13-16(22)5-6-18(17)27-14-15-9-11-23(12-10-15)19(24)7-8-20(25)26-4/h5-6,13,15H,7-12,14H2,1-4H3
InChIKeyUXDUGWDENQSUMQ-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.69
Rot. Bonds6

About methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 59577152) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID59577152
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Namemethyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H30FNO4/c1-21(2,3)17-13-16(22)5-6-18(17)27-14-15-9-11-23(12-10-15)19(24)7-8-20(25)26-4/h5-6,13,15H,7-12,14H2,1-4H3
InChIKeyUXDUGWDENQSUMQ-UHFFFAOYSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate (CID 59577152) is methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(COc2ccc(F)cc2C(C)(C)C)CC1.
What is the InChIKey of methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is UXDUGWDENQSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-21(2,3)17-13-16(22)5-6-18(17)27-14-15-9-11-23(12-10-15)19(24)7-8-20(25)26-4/h5-6,13,15H,7-12,14H2,1-4H3.
What are the key properties of methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 379.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59577152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).