methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate

C15H21NO4 — CID 117238371

IUPACmethyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(COc1cccc(O)c1)C1CCN(C)C1
InChIInChI=1S/C15H21NO4/c1-16-7-6-11(9-16)14(15(18)19-2)10-20-13-5-3-4-12(17)8-13/h3-5,8,11,14,17H,6-7,9-10H2,1-2H3
InChIKeyBTJSOFYZIKDAIY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.51
Rot. Bonds5

About methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate

methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate (PubChem CID 117238371) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
PubChem CID117238371
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(COc1cccc(O)c1)C1CCN(C)C1
InChIInChI=1S/C15H21NO4/c1-16-7-6-11(9-16)14(15(18)19-2)10-20-13-5-3-4-12(17)8-13/h3-5,8,11,14,17H,6-7,9-10H2,1-2H3
InChIKeyBTJSOFYZIKDAIY-UHFFFAOYSA-N
XLogP1.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-fluorophenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238363
methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate
CID 117238376
methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
CID 117242190
methyl 3-(cyclopropylamino)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238066
methyl 3-(4-hydroxyphenoxy)-2-(oxan-4-yl)propanoate
CID 117239792
2-(3-fluorophenoxy)-1-(1-methylpyrrolidin-3-yl)ethanol
CID 117237378
3-[3-amino-2-(1-propan-2-ylpyrrolidin-3-yl)propoxy]phenol
CID 117237909
3-(3-hydroxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239763
methyl 3-(3-chlorophenoxy)-2-piperidin-4-ylpropanoate
CID 117239760
3-[3-amino-2-(1-propan-2-ylpiperidin-4-yl)propoxy]phenol
CID 117239345
4-[2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethoxy]phenol
CID 117237471
3-[3-hydroxy-2-(1-propan-2-ylpiperidin-4-yl)propoxy]phenol
CID 117239349

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate (CID 117238371) is methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate is COC(=O)C(COc1cccc(O)c1)C1CCN(C)C1.
What is the InChIKey of methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate?
The InChIKey is BTJSOFYZIKDAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16-7-6-11(9-16)14(15(18)19-2)10-20-13-5-3-4-12(17)8-13/h3-5,8,11,14,17H,6-7,9-10H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate?
methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate is sourced from PubChem (CID 117238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).