6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol

C14H17NO4 — CID 80601518

IUPAC6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNC1CC3CCC1O3)OCO2
InChIInChI=1S/C14H17NO4/c16-11-5-14-13(17-7-18-14)3-8(11)6-15-10-4-9-1-2-12(10)19-9/h3,5,9-10,12,15-16H,1-2,4,6-7H2
InChIKeyBRVMLDFMHLHJCQ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.53
Rot. Bonds3

About 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol

6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 80601518) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID80601518
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNC1CC3CCC1O3)OCO2
InChIInChI=1S/C14H17NO4/c16-11-5-14-13(17-7-18-14)3-8(11)6-15-10-4-9-1-2-12(10)19-9/h3,5,9-10,12,15-16H,1-2,4,6-7H2
InChIKeyBRVMLDFMHLHJCQ-UHFFFAOYSA-N
XLogP1.53
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (CID 80601518) is 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNC1CC3CCC1O3)OCO2.
What is the InChIKey of 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BRVMLDFMHLHJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-11-5-14-13(17-7-18-14)3-8(11)6-15-10-4-9-1-2-12(10)19-9/h3,5,9-10,12,15-16H,1-2,4,6-7H2.
What are the key properties of 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 263.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 80601518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).