(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid

C12H18N2O7 — CID 25147276

IUPAC(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C12H18N2O7/c15-5-3-13-7-4-2-14-10(11(19)20)12(4,1-6(16)17)21-9(7)8(5)18/h4-5,7-10,13-15,18H,1-3H2,(H,16,17)(H,19,20)/t4-,5+,7-,8+,9+,10-,12+/m1/s1
InChIKeyKWKFJWMQEHEXLX-DGSHNOEFSA-N
MW302.28 g/mol
LogP-3.04
Rot. Bonds3

About (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid

(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid (PubChem CID 25147276) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
PubChem CID25147276
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CN[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C12H18N2O7/c15-5-3-13-7-4-2-14-10(11(19)20)12(4,1-6(16)17)21-9(7)8(5)18/h4-5,7-10,13-15,18H,1-3H2,(H,16,17)(H,19,20)/t4-,5+,7-,8+,9+,10-,12+/m1/s1
InChIKeyKWKFJWMQEHEXLX-DGSHNOEFSA-N
XLogP-3.04
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid (CID 25147276) is (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid is O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CN[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-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The InChIKey is KWKFJWMQEHEXLX-DGSHNOEFSA-N. The full InChI is InChI=1S/C12H18N2O7/c15-5-3-13-7-4-2-14-10(11(19)20)12(4,1-6(16)17)21-9(7)8(5)18/h4-5,7-10,13-15,18H,1-3H2,(H,16,17)(H,19,20)/t4-,5+,7-,8+,9+,10-,12+/m1/s1.
What are the key properties of (1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of -3.04, 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-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid is sourced from PubChem (CID 25147276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).