[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate

C17H24N2O6 — CID 166468611

IUPAC[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)CN(C)C
InChIInChI=1S/C17H24N2O6/c1-12(7-13-5-6-14-15(8-13)23-10-22-14)19(4)17(21)25-11-24-16(20)9-18(2)3/h5-6,8,12H,7,9-11H2,1-4H3
InChIKeyXTQDBJKJDBDDMQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.48
Rot. Bonds7

About [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate

[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate (PubChem CID 166468611) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
PubChem CID166468611
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)CN(C)C
InChIInChI=1S/C17H24N2O6/c1-12(7-13-5-6-14-15(8-13)23-10-22-14)19(4)17(21)25-11-24-16(20)9-18(2)3/h5-6,8,12H,7,9-11H2,1-4H3
InChIKeyXTQDBJKJDBDDMQ-UHFFFAOYSA-N
XLogP1.48
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 167310060
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
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-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate (CID 166468611) is [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)CN(C)C.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?
The InChIKey is XTQDBJKJDBDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-12(7-13-5-6-14-15(8-13)23-10-22-14)19(4)17(21)25-11-24-16(20)9-18(2)3/h5-6,8,12H,7,9-11H2,1-4H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate?
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate has a molecular weight of 352.39 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 166468611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).