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

C17H18N2O4 — CID 45493533

IUPACmethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)11-7-9-12(10-8-11)18-16(20)15-13-5-3-2-4-6-14(13)23-19-15/h7-10H,2-6H2,1H3,(H,18,20)
InChIKeyUZRUIBNHEQSGBS-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.98
Rot. Bonds3

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

methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate (PubChem CID 45493533) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
PubChem CID45493533
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)11-7-9-12(10-8-11)18-16(20)15-13-5-3-2-4-6-14(13)23-19-15/h7-10H,2-6H2,1H3,(H,18,20)
InChIKeyUZRUIBNHEQSGBS-UHFFFAOYSA-N
XLogP2.98
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate with MolForge

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Related Compounds

(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254512
N-(2-piperidin-1-ylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122298679
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 158514765
4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
CID 119196623
N-(5-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 4048569
N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 146130539
N-(1-pyridin-4-ylpyrazol-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 136533940
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 166752176
N-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254355
N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5307719

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate?
The IUPAC name of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate (CID 45493533) is methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1.
What is the InChIKey of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate?
The InChIKey is UZRUIBNHEQSGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-17(21)11-7-9-12(10-8-11)18-16(20)15-13-5-3-2-4-6-14(13)23-19-15/h7-10H,2-6H2,1H3,(H,18,20).
What are the key properties of methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate?
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate has a molecular weight of 314.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate is sourced from PubChem (CID 45493533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).