(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid

C17H22N2O7 — CID 68990230

IUPAC(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C17H22N2O7/c1-25-15(20)10-12-2-4-14(5-3-12)26-9-6-13-11-18(16(21)22)7-8-19(13)17(23)24/h2-5,13H,6-11H2,1H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyRDDKPVYRQORXOI-CYBMUJFWSA-N
MW366.37 g/mol
LogP1.51
Rot. Bonds6

About (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68990230) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68990230
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C17H22N2O7/c1-25-15(20)10-12-2-4-14(5-3-12)26-9-6-13-11-18(16(21)22)7-8-19(13)17(23)24/h2-5,13H,6-11H2,1H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyRDDKPVYRQORXOI-CYBMUJFWSA-N
XLogP1.51
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68992233
3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
CID 69263088
(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990131
(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68988915
(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
(2S)-2-(2,2-dimethylpropyl)-4-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67128113
methyl 2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]phenyl]acetate
CID 169157118
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68985408
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 68843420

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid (CID 68990230) is (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid is COC(=O)Cc1ccc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1.
What is the InChIKey of (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is RDDKPVYRQORXOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-25-15(20)10-12-2-4-14(5-3-12)26-9-6-13-11-18(16(21)22)7-8-19(13)17(23)24/h2-5,13H,6-11H2,1H3,(H,21,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68990230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).