carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate

C16H18N2O5 — CID 158678757

IUPACcarbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC3CNC(=O)C2(C)C3)cc1.O=C=O
InChIInChI=1S/C15H18N2O3.CO2/c1-15-7-10(8-16-14(15)19)9-17(15)12-5-3-11(4-6-12)13(18)20-2;2-1-3/h3-6,10H,7-9H2,1-2H3,(H,16,19);
InChIKeyIEVTVGSZSCBVFE-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.60
Rot. Bonds2

About carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate

carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate (PubChem CID 158678757) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate
PubChem CID158678757
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namecarbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC3CNC(=O)C2(C)C3)cc1.O=C=O
InChIInChI=1S/C15H18N2O3.CO2/c1-15-7-10(8-16-14(15)19)9-17(15)12-5-3-11(4-6-12)13(18)20-2;2-1-3/h3-6,10H,7-9H2,1-2H3,(H,16,19);
InChIKeyIEVTVGSZSCBVFE-UHFFFAOYSA-N
XLogP0.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate?
The IUPAC name of carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate (CID 158678757) is carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate.
What is the SMILES notation for carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate?
The canonical SMILES for carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate is COC(=O)c1ccc(N2CC3CNC(=O)C2(C)C3)cc1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate?
The InChIKey is IEVTVGSZSCBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.CO2/c1-15-7-10(8-16-14(15)19)9-17(15)12-5-3-11(4-6-12)13(18)20-2;2-1-3/h3-6,10H,7-9H2,1-2H3,(H,16,19);.
What are the key properties of carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate?
carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate has a molecular weight of 318.33 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate is sourced from PubChem (CID 158678757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).