(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione

C12H17NO3 — CID 12000568

IUPAC(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
SMILESC[C@H]1C(=O)O[C@H]2CCCN3C(=O)CC[C@@H]3[C@@H]21
InChIInChI=1S/C12H17NO3/c1-7-11-8-4-5-10(14)13(8)6-2-3-9(11)16-12(7)15/h7-9,11H,2-6H2,1H3/t7-,8-,9+,11+/m1/s1
InChIKeyMIHPYTYSLJCWQU-REIXXSIJSA-N
MW223.27 g/mol
LogP0.95
Rot. Bonds

About (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione

(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione (PubChem CID 12000568) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione.

Molecular Properties

Compound Name(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
PubChem CID12000568
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
SMILESC[C@H]1C(=O)O[C@H]2CCCN3C(=O)CC[C@@H]3[C@@H]21
InChIInChI=1S/C12H17NO3/c1-7-11-8-4-5-10(14)13(8)6-2-3-9(11)16-12(7)15/h7-9,11H,2-6H2,1H3/t7-,8-,9+,11+/m1/s1
InChIKeyMIHPYTYSLJCWQU-REIXXSIJSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The IUPAC name of (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione (CID 12000568) is (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione.
What is the SMILES notation for (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The canonical SMILES for (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione is C[C@H]1C(=O)O[C@H]2CCCN3C(=O)CC[C@@H]3[C@@H]21.
What is the InChIKey of (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The InChIKey is MIHPYTYSLJCWQU-REIXXSIJSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-11-8-4-5-10(14)13(8)6-2-3-9(11)16-12(7)15/h7-9,11H,2-6H2,1H3/t7-,8-,9+,11+/m1/s1.
What are the key properties of (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
(1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione has a molecular weight of 223.27 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione is sourced from PubChem (CID 12000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).