(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid

C20H22N2O6 — CID 125120497

IUPAC(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCO[C@H](C(=O)O)C2)ccc1OCc1cccnc1
InChIInChI=1S/C20H22N2O6/c1-2-26-17-10-15(19(23)22-8-9-27-18(12-22)20(24)25)5-6-16(17)28-13-14-4-3-7-21-11-14/h3-7,10-11,18H,2,8-9,12-13H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyZGEGUPLCYDIVFD-SFHVURJKSA-N
MW386.40 g/mol
LogP1.98
Rot. Bonds7

About (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid

(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid (PubChem CID 125120497) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
PubChem CID125120497
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCO[C@H](C(=O)O)C2)ccc1OCc1cccnc1
InChIInChI=1S/C20H22N2O6/c1-2-26-17-10-15(19(23)22-8-9-27-18(12-22)20(24)25)5-6-16(17)28-13-14-4-3-7-21-11-14/h3-7,10-11,18H,2,8-9,12-13H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyZGEGUPLCYDIVFD-SFHVURJKSA-N
XLogP1.98
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542506
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443
N-benzyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 30838266
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 39126866
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid (CID 125120497) is (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid is CCOc1cc(C(=O)N2CCO[C@H](C(=O)O)C2)ccc1OCc1cccnc1.
What is the InChIKey of (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is ZGEGUPLCYDIVFD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-2-26-17-10-15(19(23)22-8-9-27-18(12-22)20(24)25)5-6-16(17)28-13-14-4-3-7-21-11-14/h3-7,10-11,18H,2,8-9,12-13H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).