4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid

C15H17NO6 — CID 166394121

IUPAC4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid
SMILESCC12COC(CNC(=O)c3ccc(C(=O)O)cc3)(OC1)OC2
InChIInChI=1S/C15H17NO6/c1-14-7-20-15(21-8-14,22-9-14)6-16-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHFNAHVPEKOALKM-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.85
Rot. Bonds4

About 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid

4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid (PubChem CID 166394121) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid
PubChem CID166394121
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid
SMILESCC12COC(CNC(=O)c3ccc(C(=O)O)cc3)(OC1)OC2
InChIInChI=1S/C15H17NO6/c1-14-7-20-15(21-8-14,22-9-14)6-16-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHFNAHVPEKOALKM-UHFFFAOYSA-N
XLogP0.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid (CID 166394121) is 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid is CC12COC(CNC(=O)c3ccc(C(=O)O)cc3)(OC1)OC2.
What is the InChIKey of 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid?
The InChIKey is HFNAHVPEKOALKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-14-7-20-15(21-8-14,22-9-14)6-16-12(17)10-2-4-11(5-3-10)13(18)19/h2-5H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid?
4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid has a molecular weight of 307.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 166394121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).