2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid

C17H19NO5 — CID 19154635

IUPAC2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
SMILESCC12CCC(C(=O)Nc3ccccc3C(=O)O)(OC1=O)C2(C)C
InChIInChI=1S/C17H19NO5/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)18-11-7-5-4-6-10(11)12(19)20/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyBSGXTSNEYGJPSF-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.45
Rot. Bonds3

About 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid

2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid (PubChem CID 19154635) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
PubChem CID19154635
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
SMILESCC12CCC(C(=O)Nc3ccccc3C(=O)O)(OC1=O)C2(C)C
InChIInChI=1S/C17H19NO5/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)18-11-7-5-4-6-10(11)12(19)20/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyBSGXTSNEYGJPSF-UHFFFAOYSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid (CID 19154635) is 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid is CC12CCC(C(=O)Nc3ccccc3C(=O)O)(OC1=O)C2(C)C.
What is the InChIKey of 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid?
The InChIKey is BSGXTSNEYGJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-15(2)16(3)8-9-17(15,23-14(16)22)13(21)18-11-7-5-4-6-10(11)12(19)20/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid?
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 19154635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).