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

C19H25NO8 — CID 166468666

IUPAC[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1
InChIInChI=1S/C19H25NO8/c1-13(9-14-3-4-16-17(10-14)25-11-24-16)20(2)18(21)26-12-27-19(22)28-15-5-7-23-8-6-15/h3-4,10,13,15H,5-9,11-12H2,1-2H3
InChIKeyQECCAFCMQLUENL-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.70
Rot. Bonds6

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

[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate (PubChem CID 166468666) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
PubChem CID166468666
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1
InChIInChI=1S/C19H25NO8/c1-13(9-14-3-4-16-17(10-14)25-11-24-16)20(2)18(21)26-12-27-19(22)28-15-5-7-23-8-6-15/h3-4,10,13,15H,5-9,11-12H2,1-2H3
InChIKeyQECCAFCMQLUENL-UHFFFAOYSA-N
XLogP2.70
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 168989777
oxolan-3-yl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468674
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
CID 168989339
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
CID 168989444
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
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
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
CID 166468318
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate (CID 166468666) is [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCOC(=O)OC1CCOCC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
The InChIKey is QECCAFCMQLUENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-13(9-14-3-4-16-17(10-14)25-11-24-16)20(2)18(21)26-12-27-19(22)28-15-5-7-23-8-6-15/h3-4,10,13,15H,5-9,11-12H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate?
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate has a molecular weight of 395.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl oxan-4-yl carbonate is sourced from PubChem (CID 166468666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).