butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C19H25NO6S — CID 86809334

IUPACbutyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCCCOC(=O)C1C2CCC(C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO6S/c1-2-3-8-26-19(21)18-13-4-5-14(11-13)20(18)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyBXKSOUPKJGAMBL-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.34
Rot. Bonds6

About butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 86809334) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID86809334
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namebutyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCCCOC(=O)C1C2CCC(C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25NO6S/c1-2-3-8-26-19(21)18-13-4-5-14(11-13)20(18)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyBXKSOUPKJGAMBL-UHFFFAOYSA-N
XLogP2.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

[(1S,3R,4S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptan-3-yl]-morpholin-4-ylmethanone
CID 98159340
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
3-(4-fluorophenoxy)propyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 31431773
benzyl (2S,3aR,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124868817
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 16551227
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
(2-amino-2-oxoethyl) (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2105454
1-(1,3-benzodioxol-5-ylsulfonyl)-N-butyl-N-methylpiperidine-4-carboxamide
CID 113005716

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 86809334) is butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCCCOC(=O)C1C2CCC(C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is BXKSOUPKJGAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-2-3-8-26-19(21)18-13-4-5-14(11-13)20(18)27(22,23)15-6-7-16-17(12-15)25-10-9-24-16/h6-7,12-14,18H,2-5,8-11H2,1H3.
What are the key properties of butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 86809334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).