2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid

C15H19NO3 — CID 117407398

IUPAC2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(CC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C15H19NO3/c1-9(2)13-16-11-7-10(5-6-12(11)19-13)8-15(3,4)14(17)18/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyWETOENBYERUZBC-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.60
Rot. Bonds4

About 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid

2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 117407398) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID117407398
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(CC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C15H19NO3/c1-9(2)13-16-11-7-10(5-6-12(11)19-13)8-15(3,4)14(17)18/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyWETOENBYERUZBC-UHFFFAOYSA-N
XLogP3.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116838289
ethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetate
CID 117412349
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46416382
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 64895304
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid (CID 117407398) is 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid is CC(C)c1nc2cc(CC(C)(C)C(=O)O)ccc2o1.
What is the InChIKey of 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is WETOENBYERUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9(2)13-16-11-7-10(5-6-12(11)19-13)8-15(3,4)14(17)18/h5-7,9H,8H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid?
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 117407398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).