acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide

C20H28N2O11 — CID 169179077

IUPACacetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
SMILESCC(=O)N=O.CC(=O)O.COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(CO)cc2N)O1
InChIInChI=1S/C16H21NO7.C2H3NO2.C2H4O2/c1-9(19)22-11-6-14(16(20)21-2)24-15(7-11)23-13-4-3-10(8-18)5-12(13)17;1-2(4)3-5;1-2(3)4/h3-5,11,14-15,18H,6-8,17H2,1-2H3;1H3;1H3,(H,3,4)
InChIKeyRMKHOZLNGVFWSQ-UHFFFAOYSA-N
MW472.45 g/mol
LogP1.14
Rot. Bonds5

About acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide

acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide (PubChem CID 169179077) has the molecular formula C20H28N2O11 and a molecular weight of 472.45 g/mol. Its IUPAC name is acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide.

Molecular Properties

Compound Nameacetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
PubChem CID169179077
Molecular FormulaC20H28N2O11
Molecular Weight472.45 g/mol
Exact Mass472.17
IUPAC Nameacetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
SMILESCC(=O)N=O.CC(=O)O.COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(CO)cc2N)O1
InChIInChI=1S/C16H21NO7.C2H3NO2.C2H4O2/c1-9(19)22-11-6-14(16(20)21-2)24-15(7-11)23-13-4-3-10(8-18)5-12(13)17;1-2(4)3-5;1-2(3)4/h3-5,11,14-15,18H,6-8,17H2,1-2H3;1H3;1H3,(H,3,4)
InChIKeyRMKHOZLNGVFWSQ-UHFFFAOYSA-N
XLogP1.14
TPSA201.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
CID 145318585
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 175828851
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
CID 178003313
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 142425444
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
CID 155333305
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide?
The IUPAC name of acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide (CID 169179077) is acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide.
What is the SMILES notation for acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide?
The canonical SMILES for acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide is CC(=O)N=O.CC(=O)O.COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(CO)cc2N)O1.
What is the InChIKey of acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide?
The InChIKey is RMKHOZLNGVFWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7.C2H3NO2.C2H4O2/c1-9(19)22-11-6-14(16(20)21-2)24-15(7-11)23-13-4-3-10(8-18)5-12(13)17;1-2(4)3-5;1-2(3)4/h3-5,11,14-15,18H,6-8,17H2,1-2H3;1H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide?
acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide has a molecular weight of 472.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide is sourced from PubChem (CID 169179077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).