(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione

C9H11NO5 — CID 11367859

IUPAC(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione
SMILESCN1C(=O)O[C@@H]2CO[C@@H]3CC(=O)O[C@@H]3[C@@H]21
InChIInChI=1S/C9H11NO5/c1-10-7-5(14-9(10)12)3-13-4-2-6(11)15-8(4)7/h4-5,7-8H,2-3H2,1H3/t4-,5-,7-,8+/m1/s1
InChIKeyYVZOKLSNJIEVGF-APOSLCTFSA-N
MW213.19 g/mol
LogP-0.48
Rot. Bonds

About (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione

(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione (PubChem CID 11367859) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione.

Molecular Properties

Compound Name(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione
PubChem CID11367859
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione
SMILESCN1C(=O)O[C@@H]2CO[C@@H]3CC(=O)O[C@@H]3[C@@H]21
InChIInChI=1S/C9H11NO5/c1-10-7-5(14-9(10)12)3-13-4-2-6(11)15-8(4)7/h4-5,7-8H,2-3H2,1H3/t4-,5-,7-,8+/m1/s1
InChIKeyYVZOKLSNJIEVGF-APOSLCTFSA-N
XLogP-0.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The IUPAC name of (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione (CID 11367859) is (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione.
What is the SMILES notation for (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The canonical SMILES for (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione is CN1C(=O)O[C@@H]2CO[C@@H]3CC(=O)O[C@@H]3[C@@H]21.
What is the InChIKey of (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione?
The InChIKey is YVZOKLSNJIEVGF-APOSLCTFSA-N. The full InChI is InChI=1S/C9H11NO5/c1-10-7-5(14-9(10)12)3-13-4-2-6(11)15-8(4)7/h4-5,7-8H,2-3H2,1H3/t4-,5-,7-,8+/m1/s1.
What are the key properties of (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione?
(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione has a molecular weight of 213.19 g/mol, XLogP of -0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione is sourced from PubChem (CID 11367859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).