[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine

C17H27N3O4 — CID 153357445

IUPAC[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine
SMILESCN1CCCC1.CNC(=O)OC(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O4.C5H11N/c1-14-12(15)18-11(7-13)8-2-3-9-10(6-8)17-5-4-16-9;1-6-4-2-3-5-6/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15);2-5H2,1H3
InChIKeyVRTCVLMLFKIEPT-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.53
Rot. Bonds3

About [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine

[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine (PubChem CID 153357445) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine.

Molecular Properties

Compound Name[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine
PubChem CID153357445
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine
SMILESCN1CCCC1.CNC(=O)OC(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16N2O4.C5H11N/c1-14-12(15)18-11(7-13)8-2-3-9-10(6-8)17-5-4-16-9;1-6-4-2-3-5-6/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15);2-5H2,1H3
InChIKeyVRTCVLMLFKIEPT-UHFFFAOYSA-N
XLogP1.53
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine?
The IUPAC name of [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine (CID 153357445) is [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine.
What is the SMILES notation for [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine?
The canonical SMILES for [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine is CN1CCCC1.CNC(=O)OC(CN)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine?
The InChIKey is VRTCVLMLFKIEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C5H11N/c1-14-12(15)18-11(7-13)8-2-3-9-10(6-8)17-5-4-16-9;1-6-4-2-3-5-6/h2-3,6,11H,4-5,7,13H2,1H3,(H,14,15);2-5H2,1H3.
What are the key properties of [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine?
[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine has a molecular weight of 337.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] N-methylcarbamate;1-methylpyrrolidine is sourced from PubChem (CID 153357445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).