methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

C20H24FNO4 — CID 90732746

IUPACmethyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([C@@H](C)N)c2)cc1C
InChIInChI=1S/C20H24FNO4/c1-12-8-16(6-7-18(12)26-20(3,4)19(23)24-5)25-17-10-14(13(2)22)9-15(21)11-17/h6-11,13H,22H2,1-5H3/t13-/m1/s1
InChIKeyKIRCJTRTGJBNTH-CYBMUJFWSA-N
MW361.41 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 90732746) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID90732746
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Namemethyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([C@@H](C)N)c2)cc1C
InChIInChI=1S/C20H24FNO4/c1-12-8-16(6-7-18(12)26-20(3,4)19(23)24-5)25-17-10-14(13(2)22)9-15(21)11-17/h6-11,13H,22H2,1-5H3/t13-/m1/s1
InChIKeyKIRCJTRTGJBNTH-CYBMUJFWSA-N
XLogP4.28
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (CID 90732746) is methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc([C@@H](C)N)c2)cc1C.
What is the InChIKey of methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is KIRCJTRTGJBNTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-12-8-16(6-7-18(12)26-20(3,4)19(23)24-5)25-17-10-14(13(2)22)9-15(21)11-17/h6-11,13H,22H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 361.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 90732746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).