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

C13H19NO6 — CID 56941260

IUPAC(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CCCCO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C13H19NO6/c15-9(16)5-13-7(6-14-11(13)12(17)18)10-8(20-13)3-1-2-4-19-10/h7-8,10-11,14H,1-6H2,(H,15,16)(H,17,18)/t7?,8-,10-,11-,13+/m0/s1
InChIKeyAYHRDMFXGOMBBY-BWSHQVECSA-N
MW285.30 g/mol
LogP-0.16
Rot. Bonds3

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

(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (PubChem CID 56941260) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
PubChem CID56941260
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CCCCO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C13H19NO6/c15-9(16)5-13-7(6-14-11(13)12(17)18)10-8(20-13)3-1-2-4-19-10/h7-8,10-11,14H,1-6H2,(H,15,16)(H,17,18)/t7?,8-,10-,11-,13+/m0/s1
InChIKeyAYHRDMFXGOMBBY-BWSHQVECSA-N
XLogP-0.16
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The IUPAC name of (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (CID 56941260) is (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.
What is the SMILES notation for (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The canonical SMILES for (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is O=C(O)C[C@@]12O[C@H]3CCCCO[C@H]3C1CN[C@H]2C(=O)O.
What is the InChIKey of (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The InChIKey is AYHRDMFXGOMBBY-BWSHQVECSA-N. The full InChI is InChI=1S/C13H19NO6/c15-9(16)5-13-7(6-14-11(13)12(17)18)10-8(20-13)3-1-2-4-19-10/h7-8,10-11,14H,1-6H2,(H,15,16)(H,17,18)/t7?,8-,10-,11-,13+/m0/s1.
What are the key properties of (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is sourced from PubChem (CID 56941260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).