methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate

C17H21NO4 — CID 122276170

IUPACmethyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCC23CCOCC3)cc1
InChIInChI=1S/C17H21NO4/c1-21-16(20)13-4-2-12(3-5-13)15(19)18-14-6-7-17(14)8-10-22-11-9-17/h2-5,14H,6-11H2,1H3,(H,18,19)
InChIKeyITAUJTTZCXOJCX-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.16
Rot. Bonds3

About methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate

methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate (PubChem CID 122276170) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
PubChem CID122276170
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCC23CCOCC3)cc1
InChIInChI=1S/C17H21NO4/c1-21-16(20)13-4-2-12(3-5-13)15(19)18-14-6-7-17(14)8-10-22-11-9-17/h2-5,14H,6-11H2,1H3,(H,18,19)
InChIKeyITAUJTTZCXOJCX-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate with MolForge

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Related Compounds

4-fluoro-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide
CID 122276126
3,4-dimethyl-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide
CID 122276326
methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate
CID 122276607
3-fluoro-4-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide
CID 122276396
2-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)pyridine-3-carboxamide
CID 122276276
5-bromo-N-(7-oxaspiro[3.5]nonan-3-yl)pyridine-3-carboxamide
CID 122276286
5-methyl-N-(7-oxaspiro[3.5]nonan-3-yl)pyrazine-2-carboxamide
CID 122276318
2-(2-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)acetamide
CID 122276372
1-(2-methoxyphenyl)-3-(7-oxaspiro[3.5]nonan-3-yl)urea
CID 122276523
1-(2-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)cyclopropane-1-carboxamide
CID 122276415
3-(4-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)propanamide
CID 122276174
4-methyl-N-(7-oxaspiro[3.5]nonan-3-yl)-1,3-thiazole-5-carboxamide
CID 122276409

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate (CID 122276170) is methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC2CCC23CCOCC3)cc1.
What is the InChIKey of methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate?
The InChIKey is ITAUJTTZCXOJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(20)13-4-2-12(3-5-13)15(19)18-14-6-7-17(14)8-10-22-11-9-17/h2-5,14H,6-11H2,1H3,(H,18,19).
What are the key properties of methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate?
methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate is sourced from PubChem (CID 122276170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).