[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

C17H26FNO4 — CID 42836950

IUPAC[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1ccc(F)cc1
InChIInChI=1S/C17H26FNO4/c1-3-4-17(21)23-13-16(20)12-19(9-10-22-2)11-14-5-7-15(18)8-6-14/h5-8,16,20H,3-4,9-13H2,1-2H3
InChIKeyKJNRKKOCORACFH-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.98
Rot. Bonds11

About [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42836950) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42836950
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1ccc(F)cc1
InChIInChI=1S/C17H26FNO4/c1-3-4-17(21)23-13-16(20)12-19(9-10-22-2)11-14-5-7-15(18)8-6-14/h5-8,16,20H,3-4,9-13H2,1-2H3
InChIKeyKJNRKKOCORACFH-UHFFFAOYSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (CID 42836950) is [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCOC)Cc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is KJNRKKOCORACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-3-4-17(21)23-13-16(20)12-19(9-10-22-2)11-14-5-7-15(18)8-6-14/h5-8,16,20H,3-4,9-13H2,1-2H3.
What are the key properties of [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 327.40 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42836950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).