sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate

C16H20NNaO4 — CID 154871248

IUPACsodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate
SMILESO=C([O-])[C@]12CCC[C@@]1(C(=O)NC[C@@H]1C[C@@H]3O[C@H]1[C@H]1C[C@H]13)C2.[Na+]
InChIInChI=1S/C16H21NO4.Na/c18-13(15-2-1-3-16(15,7-15)14(19)20)17-6-8-4-11-9-5-10(9)12(8)21-11;/h8-12H,1-7H2,(H,17,18)(H,19,20);/q;+1/p-1/t8-,9+,10-,11-,12+,15-,16+;/m0./s1
InChIKeyFEJSZXVIFFXFPY-TUUGFGFYSA-M
MW313.33 g/mol
LogP-3.16
Rot. Bonds4

About sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate

sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 154871248) has the molecular formula C16H20NNaO4 and a molecular weight of 313.33 g/mol. Its IUPAC name is sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namesodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate
PubChem CID154871248
Molecular FormulaC16H20NNaO4
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Namesodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate
SMILESO=C([O-])[C@]12CCC[C@@]1(C(=O)NC[C@@H]1C[C@@H]3O[C@H]1[C@H]1C[C@H]13)C2.[Na+]
InChIInChI=1S/C16H21NO4.Na/c18-13(15-2-1-3-16(15,7-15)14(19)20)17-6-8-4-11-9-5-10(9)12(8)21-11;/h8-12H,1-7H2,(H,17,18)(H,19,20);/q;+1/p-1/t8-,9+,10-,11-,12+,15-,16+;/m0./s1
InChIKeyFEJSZXVIFFXFPY-TUUGFGFYSA-M
XLogP-3.16
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate 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 sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate (CID 154871248) is sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate is O=C([O-])[C@]12CCC[C@@]1(C(=O)NC[C@@H]1C[C@@H]3O[C@H]1[C@H]1C[C@H]13)C2.[Na+].
What is the InChIKey of sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is FEJSZXVIFFXFPY-TUUGFGFYSA-M. The full InChI is InChI=1S/C16H21NO4.Na/c18-13(15-2-1-3-16(15,7-15)14(19)20)17-6-8-4-11-9-5-10(9)12(8)21-11;/h8-12H,1-7H2,(H,17,18)(H,19,20);/q;+1/p-1/t8-,9+,10-,11-,12+,15-,16+;/m0./s1.
What are the key properties of sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate?
sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 313.33 g/mol, XLogP of -3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 154871248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).