(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

C13H20N2O5 — CID 25145938

IUPAC(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3CCCCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H20N2O5/c16-9(17)5-13-7(6-15-11(13)12(18)19)10-8(20-13)3-1-2-4-14-10/h7-8,10-11,14-15H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,10-,11-,13+/m1/s1
InChIKeyGZVWAWSETWNPAP-NSOMGTDFSA-N
MW284.31 g/mol
LogP-0.59
Rot. Bonds3

About (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (PubChem CID 25145938) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
PubChem CID25145938
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3CCCCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H20N2O5/c16-9(17)5-13-7(6-15-11(13)12(18)19)10-8(20-13)3-1-2-4-14-10/h7-8,10-11,14-15H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,10-,11-,13+/m1/s1
InChIKeyGZVWAWSETWNPAP-NSOMGTDFSA-N
XLogP-0.59
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (CID 25145938) is (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is O=C(O)C[C@]12O[C@@H]3CCCCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The InChIKey is GZVWAWSETWNPAP-NSOMGTDFSA-N. The full InChI is InChI=1S/C13H20N2O5/c16-9(17)5-13-7(6-15-11(13)12(18)19)10-8(20-13)3-1-2-4-14-10/h7-8,10-11,14-15H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,10-,11-,13+/m1/s1.
What are the key properties of (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of -0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is sourced from PubChem (CID 25145938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).