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

C20H28N2O7 — CID 168989339

IUPAC[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
SMILESCCN(C(=O)OCOC(=O)OC1CCNCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O7/c1-3-22(14(2)10-15-4-5-17-18(11-15)26-12-25-17)19(23)27-13-28-20(24)29-16-6-8-21-9-7-16/h4-5,11,14,16,21H,3,6-10,12-13H2,1-2H3
InChIKeyHURRPZDOIHTFIO-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.67
Rot. Bonds7

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

[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate (PubChem CID 168989339) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
PubChem CID168989339
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
SMILESCCN(C(=O)OCOC(=O)OC1CCNCC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O7/c1-3-22(14(2)10-15-4-5-17-18(11-15)26-12-25-17)19(23)27-13-28-20(24)29-16-6-8-21-9-7-16/h4-5,11,14,16,21H,3,6-10,12-13H2,1-2H3
InChIKeyHURRPZDOIHTFIO-UHFFFAOYSA-N
XLogP2.67
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate (CID 168989339) is [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate is CCN(C(=O)OCOC(=O)OC1CCNCC1)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate?
The InChIKey is HURRPZDOIHTFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-3-22(14(2)10-15-4-5-17-18(11-15)26-12-25-17)19(23)27-13-28-20(24)29-16-6-8-21-9-7-16/h4-5,11,14,16,21H,3,6-10,12-13H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate?
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate has a molecular weight of 408.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 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-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate is sourced from PubChem (CID 168989339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).