methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C21H30N2O8 — CID 142425444

IUPACmethyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCNCCN(C)C(=O)OCc1ccccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C21H30N2O8/c1-14(24)29-16-11-18(20(25)27-4)31-19(12-16)30-17-8-6-5-7-15(17)13-28-21(26)23(3)10-9-22-2/h5-8,16,18-19,22H,9-13H2,1-4H3
InChIKeyLWCDOFWGQGRJLT-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.46
Rot. Bonds9

About methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 142425444) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID142425444
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Namemethyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCNCCN(C)C(=O)OCc1ccccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C21H30N2O8/c1-14(24)29-16-11-18(20(25)27-4)31-19(12-16)30-17-8-6-5-7-15(17)13-28-21(26)23(3)10-9-22-2/h5-8,16,18-19,22H,9-13H2,1-4H3
InChIKeyLWCDOFWGQGRJLT-UHFFFAOYSA-N
XLogP1.46
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
CID 142482583
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129152393
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
CID 155333305
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 178065823
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959
9H-fluoren-9-yl N-methyl-N-[2-(methylamino)ethyl]carbamate;hydrochloride
CID 172594673
methyl 6-(4-formyl-3-hydroxyphenoxy)-4-methoxyoxane-2-carboxylate
CID 145415845
methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
CID 139435162

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 142425444) is methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is CNCCN(C)C(=O)OCc1ccccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1.
What is the InChIKey of methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is LWCDOFWGQGRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-14(24)29-16-11-18(20(25)27-4)31-19(12-16)30-17-8-6-5-7-15(17)13-28-21(26)23(3)10-9-22-2/h5-8,16,18-19,22H,9-13H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 142425444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).