(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate

C15H19NO3 — CID 167289559

IUPAC(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1CC2COC2C1
InChIInChI=1S/C15H19NO3/c1-10-4-3-5-11(2)15(10)19-14(17)8-16-6-12-9-18-13(12)7-16/h3-5,12-13H,6-9H2,1-2H3
InChIKeyOVISHYUQZFWTGM-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.54
Rot. Bonds3

About (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate

(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate (PubChem CID 167289559) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate
PubChem CID167289559
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1CC2COC2C1
InChIInChI=1S/C15H19NO3/c1-10-4-3-5-11(2)15(10)19-14(17)8-16-6-12-9-18-13(12)7-16/h3-5,12-13H,6-9H2,1-2H3
InChIKeyOVISHYUQZFWTGM-UHFFFAOYSA-N
XLogP1.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate (CID 167289559) is (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate is Cc1cccc(C)c1OC(=O)CN1CC2COC2C1.
What is the InChIKey of (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate?
The InChIKey is OVISHYUQZFWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-4-3-5-11(2)15(10)19-14(17)8-16-6-12-9-18-13(12)7-16/h3-5,12-13H,6-9H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate?
(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate has a molecular weight of 261.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate is sourced from PubChem (CID 167289559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).