methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate

C18H27FN2O3 — CID 66754829

IUPACmethyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
SMILESCOC(=O)C(CCN1CCNCC1)CC(OC)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3/c1-23-17(14-3-5-16(19)6-4-14)13-15(18(22)24-2)7-10-21-11-8-20-9-12-21/h3-6,15,17,20H,7-13H2,1-2H3
InChIKeyUOGPQUIIGMBVBY-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.99
Rot. Bonds8

About methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate

methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate (PubChem CID 66754829) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
PubChem CID66754829
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Namemethyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
SMILESCOC(=O)C(CCN1CCNCC1)CC(OC)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3/c1-23-17(14-3-5-16(19)6-4-14)13-15(18(22)24-2)7-10-21-11-8-20-9-12-21/h3-6,15,17,20H,7-13H2,1-2H3
InChIKeyUOGPQUIIGMBVBY-UHFFFAOYSA-N
XLogP1.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate?
The IUPAC name of methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate (CID 66754829) is methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate is COC(=O)C(CCN1CCNCC1)CC(OC)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate?
The InChIKey is UOGPQUIIGMBVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-23-17(14-3-5-16(19)6-4-14)13-15(18(22)24-2)7-10-21-11-8-20-9-12-21/h3-6,15,17,20H,7-13H2,1-2H3.
What are the key properties of methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate?
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate has a molecular weight of 338.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate is sourced from PubChem (CID 66754829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).