[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate

C18H23NO9S — CID 168989444

IUPAC[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
SMILESCCN(C(=O)OCOC(=O)OC1CS(=O)(=O)C1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO9S/c1-3-19(12(2)6-13-4-5-15-16(7-13)25-10-24-15)17(20)26-11-27-18(21)28-14-8-29(22,23)9-14/h4-5,7,12,14H,3,6,8-11H2,1-2H3
InChIKeyIMPLDLNGJIINCM-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.71
Rot. Bonds7

About [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate

[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate (PubChem CID 168989444) has the molecular formula C18H23NO9S and a molecular weight of 429.45 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
PubChem CID168989444
Molecular FormulaC18H23NO9S
Molecular Weight429.45 g/mol
Exact Mass429.11
IUPAC Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
SMILESCCN(C(=O)OCOC(=O)OC1CS(=O)(=O)C1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO9S/c1-3-19(12(2)6-13-4-5-15-16(7-13)25-10-24-15)17(20)26-11-27-18(21)28-14-8-29(22,23)9-14/h4-5,7,12,14H,3,6,8-11H2,1-2H3
InChIKeyIMPLDLNGJIINCM-UHFFFAOYSA-N
XLogP1.71
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.71
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-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
CID 168989339
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 166468666
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
CID 168989614
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168989572

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate (CID 168989444) is [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate is CCN(C(=O)OCOC(=O)OC1CS(=O)(=O)C1)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate?
The InChIKey is IMPLDLNGJIINCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO9S/c1-3-19(12(2)6-13-4-5-15-16(7-13)25-10-24-15)17(20)26-11-27-18(21)28-14-8-29(22,23)9-14/h4-5,7,12,14H,3,6,8-11H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate?
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate has a molecular weight of 429.45 g/mol, XLogP of 1.71, 7 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)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate is sourced from PubChem (CID 168989444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).