3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid

C15H20N2O5 — CID 69263088

IUPAC3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(OCC2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C15H20N2O5/c1-21-14(18)8-11-2-4-13(5-3-11)22-10-12-9-17(15(19)20)7-6-16-12/h2-5,12,16H,6-10H2,1H3,(H,19,20)
InChIKeyDENCRAQKTGFKIT-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.73
Rot. Bonds5

About 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid

3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid (PubChem CID 69263088) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
PubChem CID69263088
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(OCC2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C15H20N2O5/c1-21-14(18)8-11-2-4-13(5-3-11)22-10-12-9-17(15(19)20)7-6-16-12/h2-5,12,16H,6-10H2,1H3,(H,19,20)
InChIKeyDENCRAQKTGFKIT-UHFFFAOYSA-N
XLogP0.73
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid (CID 69263088) is 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid is COC(=O)Cc1ccc(OCC2CN(C(=O)O)CCN2)cc1.
What is the InChIKey of 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid?
The InChIKey is DENCRAQKTGFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-14(18)8-11-2-4-13(5-3-11)22-10-12-9-17(15(19)20)7-6-16-12/h2-5,12,16H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid?
3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69263088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).