(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid

C11H11NO8 — CID 118728994

IUPAC(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CC(=O)O[C@H]3[C@@H]1C(=O)N[C@H]2C(=O)O
InChIInChI=1S/C11H11NO8/c13-4(14)2-11-6(9(16)12-8(11)10(17)18)7-3(20-11)1-5(15)19-7/h3,6-8H,1-2H2,(H,12,16)(H,13,14)(H,17,18)/t3-,6+,7+,8-,11+/m0/s1
InChIKeyHALMTFOIXNHUCD-CCROJDGWSA-N
MW285.21 g/mol
LogP-1.89
Rot. Bonds3

About (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid

(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid (PubChem CID 118728994) has the molecular formula C11H11NO8 and a molecular weight of 285.21 g/mol. Its IUPAC name is (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid
PubChem CID118728994
Molecular FormulaC11H11NO8
Molecular Weight285.21 g/mol
Exact Mass285.05
IUPAC Name(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CC(=O)O[C@H]3[C@@H]1C(=O)N[C@H]2C(=O)O
InChIInChI=1S/C11H11NO8/c13-4(14)2-11-6(9(16)12-8(11)10(17)18)7-3(20-11)1-5(15)19-7/h3,6-8H,1-2H2,(H,12,16)(H,13,14)(H,17,18)/t3-,6+,7+,8-,11+/m0/s1
InChIKeyHALMTFOIXNHUCD-CCROJDGWSA-N
XLogP-1.89
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid?
The IUPAC name of (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid (CID 118728994) is (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid.
What is the SMILES notation for (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid?
The canonical SMILES for (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid is O=C(O)C[C@@]12O[C@H]3CC(=O)O[C@H]3[C@@H]1C(=O)N[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid?
The InChIKey is HALMTFOIXNHUCD-CCROJDGWSA-N. The full InChI is InChI=1S/C11H11NO8/c13-4(14)2-11-6(9(16)12-8(11)10(17)18)7-3(20-11)1-5(15)19-7/h3,6-8H,1-2H2,(H,12,16)(H,13,14)(H,17,18)/t3-,6+,7+,8-,11+/m0/s1.
What are the key properties of (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid?
(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid has a molecular weight of 285.21 g/mol, XLogP of -1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid is sourced from PubChem (CID 118728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).