4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid

C22H30N2O8 — CID 67569284

IUPAC4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid
SMILESCCOC(=O)COc1ccc(C(=O)C(C)[C@](C)(OC2CCN(C(=O)O)CC2)C(N)=O)cc1
InChIInChI=1S/C22H30N2O8/c1-4-30-18(25)13-31-16-7-5-15(6-8-16)19(26)14(2)22(3,20(23)27)32-17-9-11-24(12-10-17)21(28)29/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,27)(H,28,29)/t14?,22-/m0/s1
InChIKeyQKRGOSIIYKNNBI-JDMGRSRBSA-N
MW450.49 g/mol
LogP1.85
Rot. Bonds10

About 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid

4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67569284) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid
PubChem CID67569284
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid
SMILESCCOC(=O)COc1ccc(C(=O)C(C)[C@](C)(OC2CCN(C(=O)O)CC2)C(N)=O)cc1
InChIInChI=1S/C22H30N2O8/c1-4-30-18(25)13-31-16-7-5-15(6-8-16)19(26)14(2)22(3,20(23)27)32-17-9-11-24(12-10-17)21(28)29/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,27)(H,28,29)/t14?,22-/m0/s1
InChIKeyQKRGOSIIYKNNBI-JDMGRSRBSA-N
XLogP1.85
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-[2-hydroxy-3-(4-propionylphenoxy)propyl]-4-piperidinecarboxylate hydrochloride
CID 2969589
Ethyl 1-(3-(4-acetylphenoxy)-2-hydroxypropyl)piperidine-4-carboxylate hydrochloride
CID 6603283
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 16317123
1-[4-[3-[4-(2-Hydroxy-2-methylpropanoyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
CID 44304437
Ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-4-carboxylate
CID 4205254
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 16299067
1-{4-[3-(1-Piperidinyl)propoxy]phenyl}ethanone oxalate
CID 2949658
{4-[2-(4-Methyl-1-piperidinyl)ethoxy]phenyl}(phenyl)methanone oxalate
CID 2923292
1-[4-[3-(2,6-Dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid
CID 2997656
Methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326052
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-acetylphenoxy)propanoate
CID 25161846

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid (CID 67569284) is 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid is CCOC(=O)COc1ccc(C(=O)C(C)[C@](C)(OC2CCN(C(=O)O)CC2)C(N)=O)cc1.
What is the InChIKey of 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is QKRGOSIIYKNNBI-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-4-30-18(25)13-31-16-7-5-15(6-8-16)19(26)14(2)22(3,20(23)27)32-17-9-11-24(12-10-17)21(28)29/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,27)(H,28,29)/t14?,22-/m0/s1.
What are the key properties of 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid?
4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67569284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).