1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate

C18H25NO9S — CID 166468318

IUPAC1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
SMILESCC(OC(=O)OCCS(C)(=O)=O)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25NO9S/c1-12(9-14-5-6-15-16(10-14)26-11-25-15)19(3)17(20)27-13(2)28-18(21)24-7-8-29(4,22)23/h5-6,10,12-13H,7-9,11H2,1-4H3
InChIKeyLDFPDSUIAMKEEO-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.96
Rot. Bonds8

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

1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate (PubChem CID 166468318) has the molecular formula C18H25NO9S and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
PubChem CID166468318
Molecular FormulaC18H25NO9S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
SMILESCC(OC(=O)OCCS(C)(=O)=O)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25NO9S/c1-12(9-14-5-6-15-16(10-14)26-11-25-15)19(3)17(20)27-13(2)28-18(21)24-7-8-29(4,22)23/h5-6,10,12-13H,7-9,11H2,1-4H3
InChIKeyLDFPDSUIAMKEEO-UHFFFAOYSA-N
XLogP1.96
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.96
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-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
oxolan-3-yl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468674
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 166468666
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate (CID 166468318) is 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate is CC(OC(=O)OCCS(C)(=O)=O)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate?
The InChIKey is LDFPDSUIAMKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO9S/c1-12(9-14-5-6-15-16(10-14)26-11-25-15)19(3)17(20)27-13(2)28-18(21)24-7-8-29(4,22)23/h5-6,10,12-13H,7-9,11H2,1-4H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate?
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate has a molecular weight of 431.46 g/mol, XLogP of 1.96, 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)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate is sourced from PubChem (CID 166468318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).