(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid

C17H24N2O6 — CID 68990033

IUPAC(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)c(OC)c1
InChIInChI=1S/C17H24N2O6/c1-3-24-16(20)12-4-5-14(15(10-12)23-2)25-9-6-13-11-19(17(21)22)8-7-18-13/h4-5,10,13,18H,3,6-9,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyZAVBOVFXHKXYKL-CYBMUJFWSA-N
MW352.39 g/mol
LogP1.59
Rot. Bonds7

About (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid (PubChem CID 68990033) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
PubChem CID68990033
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)c(OC)c1
InChIInChI=1S/C17H24N2O6/c1-3-24-16(20)12-4-5-14(15(10-12)23-2)25-9-6-13-11-19(17(21)22)8-7-18-13/h4-5,10,13,18H,3,6-9,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyZAVBOVFXHKXYKL-CYBMUJFWSA-N
XLogP1.59
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 69174887
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985680
ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate
CID 23512277
ethyl 3-methoxy-4-[(4-methylpiperazin-1-yl)methoxy]benzoate
CID 139983317
[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579815
(3R)-3-[2-(1,2-benzoxazol-3-yloxy)ethyl]piperazine-1-carboxylic acid
CID 68990967
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 69174781

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid (CID 68990033) is (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid is CCOC(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)c(OC)c1.
What is the InChIKey of (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid?
The InChIKey is ZAVBOVFXHKXYKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-3-24-16(20)12-4-5-14(15(10-12)23-2)25-9-6-13-11-19(17(21)22)8-7-18-13/h4-5,10,13,18H,3,6-9,11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68990033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).