(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

C13H20N2O7 — CID 25147381

IUPAC(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H20N2O7/c16-6-1-2-14-8-5-4-15-11(12(20)21)13(5,3-7(17)18)22-10(8)9(6)19/h5-6,8-11,14-16,19H,1-4H2,(H,17,18)(H,20,21)/t5-,6+,8-,9+,10+,11-,13+/m1/s1
InChIKeyLFBQZWUYIICLCE-PTGIAXFKSA-N
MW316.31 g/mol
LogP-2.64
Rot. Bonds3

About (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (PubChem CID 25147381) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
PubChem CID25147381
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H20N2O7/c16-6-1-2-14-8-5-4-15-11(12(20)21)13(5,3-7(17)18)22-10(8)9(6)19/h5-6,8-11,14-16,19H,1-4H2,(H,17,18)(H,20,21)/t5-,6+,8-,9+,10+,11-,13+/m1/s1
InChIKeyLFBQZWUYIICLCE-PTGIAXFKSA-N
XLogP-2.64
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (CID 25147381) is (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCN[C@@H]3[C@H]1CN[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The InChIKey is LFBQZWUYIICLCE-PTGIAXFKSA-N. The full InChI is InChI=1S/C13H20N2O7/c16-6-1-2-14-8-5-4-15-11(12(20)21)13(5,3-7(17)18)22-10(8)9(6)19/h5-6,8-11,14-16,19H,1-4H2,(H,17,18)(H,20,21)/t5-,6+,8-,9+,10+,11-,13+/m1/s1.
What are the key properties of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of -2.64, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is sourced from PubChem (CID 25147381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).