[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate

C19H23NO9 — CID 168989777

IUPAC[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1
InChIInChI=1S/C19H23NO9/c1-12(17(21)13-3-4-15-16(9-13)26-10-25-15)20(2)18(22)27-11-28-19(23)29-14-5-7-24-8-6-14/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyJLYZFWBQQCHSRB-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.34
Rot. Bonds6

About [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate

[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate (PubChem CID 168989777) has the molecular formula C19H23NO9 and a molecular weight of 409.39 g/mol. Its IUPAC name is [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate.

Molecular Properties

Compound Name[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
PubChem CID168989777
Molecular FormulaC19H23NO9
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1
InChIInChI=1S/C19H23NO9/c1-12(17(21)13-3-4-15-16(9-13)26-10-25-15)20(2)18(22)27-11-28-19(23)29-14-5-7-24-8-6-14/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyJLYZFWBQQCHSRB-UHFFFAOYSA-N
XLogP2.34
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 166468666
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 177118516
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494

Frequently Asked Questions

What is the IUPAC name of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The IUPAC name of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate (CID 168989777) is [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate.
What is the SMILES notation for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The canonical SMILES for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1.
What is the InChIKey of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The InChIKey is JLYZFWBQQCHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO9/c1-12(17(21)13-3-4-15-16(9-13)26-10-25-15)20(2)18(22)27-11-28-19(23)29-14-5-7-24-8-6-14/h3-4,9,12,14H,5-8,10-11H2,1-2H3.
What are the key properties of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate has a molecular weight of 409.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate is sourced from PubChem (CID 168989777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).