1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate

C18H23NO8S — CID 168989915

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
SMILESCSCCOC(=O)OC(C)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO8S/c1-11(16(20)13-5-6-14-15(9-13)25-10-24-14)19(3)17(21)26-12(2)27-18(22)23-7-8-28-4/h5-6,9,11-12H,7-8,10H2,1-4H3
InChIKeyZFTKADVEFCBJEO-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.92
Rot. Bonds8

About 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate (PubChem CID 168989915) has the molecular formula C18H23NO8S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
PubChem CID168989915
Molecular FormulaC18H23NO8S
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
SMILESCSCCOC(=O)OC(C)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO8S/c1-11(16(20)13-5-6-14-15(9-13)25-10-24-14)19(3)17(21)26-12(2)27-18(22)23-7-8-28-4/h5-6,9,11-12H,7-8,10H2,1-4H3
InChIKeyZFTKADVEFCBJEO-UHFFFAOYSA-N
XLogP2.92
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
CID 168990088
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494
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]-3-hydroxy-N-methylpropanamide
CID 168989710
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
CID 168989771
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 168989777
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
CID 166468318

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate (CID 168989915) is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate is CSCCOC(=O)OC(C)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate?
The InChIKey is ZFTKADVEFCBJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO8S/c1-11(16(20)13-5-6-14-15(9-13)25-10-24-14)19(3)17(21)26-12(2)27-18(22)23-7-8-28-4/h5-6,9,11-12H,7-8,10H2,1-4H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate?
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate has a molecular weight of 413.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate is sourced from PubChem (CID 168989915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).