2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate

C20H34N4O9S — CID 154606576

IUPAC2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
SMILESCOCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(=O)NC1CCNCC1
InChIInChI=1S/C20H34N4O9S/c1-20(2,18(26)31-11-10-30-3)13-32-34(28,29)33-24-15-4-5-16(23(12-15)19(24)27)17(25)22-14-6-8-21-9-7-14/h14-16,21H,4-13H2,1-3H3,(H,22,25)
InChIKeySOHLUSDBOPZICT-UHFFFAOYSA-N
MW506.58 g/mol
LogP-0.47
Rot. Bonds11

About 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate

2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate (PubChem CID 154606576) has the molecular formula C20H34N4O9S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
PubChem CID154606576
Molecular FormulaC20H34N4O9S
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
SMILESCOCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(=O)NC1CCNCC1
InChIInChI=1S/C20H34N4O9S/c1-20(2,18(26)31-11-10-30-3)13-32-34(28,29)33-24-15-4-5-16(23(12-15)19(24)27)17(25)22-14-6-8-21-9-7-14/h14-16,21H,4-13H2,1-3H3,(H,22,25)
InChIKeySOHLUSDBOPZICT-UHFFFAOYSA-N
XLogP-0.47
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate?
The IUPAC name of 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate (CID 154606576) is 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate.
What is the SMILES notation for 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate?
The canonical SMILES for 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate is COCCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(=O)NC1CCNCC1.
What is the InChIKey of 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate?
The InChIKey is SOHLUSDBOPZICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O9S/c1-20(2,18(26)31-11-10-30-3)13-32-34(28,29)33-24-15-4-5-16(23(12-15)19(24)27)17(25)22-14-6-8-21-9-7-14/h14-16,21H,4-13H2,1-3H3,(H,22,25).
What are the key properties of 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate?
2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate has a molecular weight of 506.58 g/mol, XLogP of -0.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate is sourced from PubChem (CID 154606576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).