2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid

C16H19NO3 — CID 114459427

IUPAC2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CC3CCCCCC3)nc12
InChIInChI=1S/C16H19NO3/c18-16(19)12-8-5-9-13-15(12)17-14(20-13)10-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H,18,19)
InChIKeySJYLLUMNIDCAJJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.04
Rot. Bonds3

About 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid

2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 114459427) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID114459427
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CC3CCCCCC3)nc12
InChIInChI=1S/C16H19NO3/c18-16(19)12-8-5-9-13-15(12)17-14(20-13)10-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H,18,19)
InChIKeySJYLLUMNIDCAJJ-UHFFFAOYSA-N
XLogP4.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
CID 81339820
2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
CID 58125356
2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid
CID 106829419
4-[5-(cyclohexylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 63382261
2-(cyclopentylmethyl)-1,3-oxazole-4-carboxylic acid
CID 62234263
3-(2-cyclohexylethyl)-2-hydroxybenzoic acid
CID 54291204
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid (CID 114459427) is 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CC3CCCCCC3)nc12.
What is the InChIKey of 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is SJYLLUMNIDCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-16(19)12-8-5-9-13-15(12)17-14(20-13)10-11-6-3-1-2-4-7-11/h5,8-9,11H,1-4,6-7,10H2,(H,18,19).
What are the key properties of 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 114459427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).