2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

C13H19NO3 — CID 115066114

IUPAC2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCC(C)(C)Cc1nc2c(o1)CCC(C(=O)O)C2
InChIInChI=1S/C13H19NO3/c1-13(2,3)7-11-14-9-6-8(12(15)16)4-5-10(9)17-11/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyAXYMBAWKRSZJMI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.45
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 115066114) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID115066114
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCC(C)(C)Cc1nc2c(o1)CCC(C(=O)O)C2
InChIInChI=1S/C13H19NO3/c1-13(2,3)7-11-14-9-6-8(12(15)16)4-5-10(9)17-11/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyAXYMBAWKRSZJMI-UHFFFAOYSA-N
XLogP2.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (CID 115066114) is 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is CC(C)(C)Cc1nc2c(o1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is AXYMBAWKRSZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)7-11-14-9-6-8(12(15)16)4-5-10(9)17-11/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 115066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).