methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate

C19H26FNO4 — CID 59577083

IUPACmethyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)15-11-13(20)5-6-16(15)25-14-9-10-21(12-14)17(22)7-8-18(23)24-4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyPZSHZSKVMONIIU-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 59577083) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID59577083
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Namemethyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)15-11-13(20)5-6-16(15)25-14-9-10-21(12-14)17(22)7-8-18(23)24-4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyPZSHZSKVMONIIU-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate (CID 59577083) is methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is PZSHZSKVMONIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-19(2,3)15-11-13(20)5-6-16(15)25-14-9-10-21(12-14)17(22)7-8-18(23)24-4/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 351.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59577083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).