2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid

C17H18N2O4 — CID 120528927

IUPAC2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10-7-8-11(9-13(10)17(21)22)18-16(20)15-12-5-3-2-4-6-14(12)23-19-15/h7-9H,2-6H2,1H3,(H,18,20)(H,21,22)
InChIKeyBEYSITROTUSIEL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.20
Rot. Bonds3

About 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid

2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid (PubChem CID 120528927) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
PubChem CID120528927
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10-7-8-11(9-13(10)17(21)22)18-16(20)15-12-5-3-2-4-6-14(12)23-19-15/h7-9H,2-6H2,1H3,(H,18,20)(H,21,22)
InChIKeyBEYSITROTUSIEL-UHFFFAOYSA-N
XLogP3.20
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid (CID 120528927) is 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid is Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid?
The InChIKey is BEYSITROTUSIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-7-8-11(9-13(10)17(21)22)18-16(20)15-12-5-3-2-4-6-14(12)23-19-15/h7-9H,2-6H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid?
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid is sourced from PubChem (CID 120528927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).