sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate

C21H20NNaO3 — CID 23668835

IUPACsodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
SMILESO=C([O-])C(CC(=O)N1[C@@H]2CC[C@H]1c1ccccc12)Cc1ccccc1.[Na+]
InChIInChI=1S/C21H21NO3.Na/c23-20(13-15(21(24)25)12-14-6-2-1-3-7-14)22-18-10-11-19(22)17-9-5-4-8-16(17)18;/h1-9,15,18-19H,10-13H2,(H,24,25);/q;+1/p-1/t15?,18-,19+;
InChIKeyKCDSERIUZZAFDW-MWLQPGMVSA-M
MW357.39 g/mol
LogP-0.59
Rot. Bonds5

About sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate

sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate (PubChem CID 23668835) has the molecular formula C21H20NNaO3 and a molecular weight of 357.39 g/mol. Its IUPAC name is sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
PubChem CID23668835
Molecular FormulaC21H20NNaO3
Molecular Weight357.39 g/mol
Exact Mass357.13
IUPAC Namesodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
SMILESO=C([O-])C(CC(=O)N1[C@@H]2CC[C@H]1c1ccccc12)Cc1ccccc1.[Na+]
InChIInChI=1S/C21H21NO3.Na/c23-20(13-15(21(24)25)12-14-6-2-1-3-7-14)22-18-10-11-19(22)17-9-5-4-8-16(17)18;/h1-9,15,18-19H,10-13H2,(H,24,25);/q;+1/p-1/t15?,18-,19+;
InChIKeyKCDSERIUZZAFDW-MWLQPGMVSA-M
XLogP-0.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 129470935
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
CID 139636752

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate?
The IUPAC name of sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate (CID 23668835) is sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate is O=C([O-])C(CC(=O)N1[C@@H]2CC[C@H]1c1ccccc12)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate?
The InChIKey is KCDSERIUZZAFDW-MWLQPGMVSA-M. The full InChI is InChI=1S/C21H21NO3.Na/c23-20(13-15(21(24)25)12-14-6-2-1-3-7-14)22-18-10-11-19(22)17-9-5-4-8-16(17)18;/h1-9,15,18-19H,10-13H2,(H,24,25);/q;+1/p-1/t15?,18-,19+;.
What are the key properties of sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate?
sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate has a molecular weight of 357.39 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 23668835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).