4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid

C16H23NO3 — CID 106702277

IUPAC4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N)c(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C16H23NO3/c1-15(2,3)11-4-5-13(17)12(10-11)16(14(18)19)6-8-20-9-7-16/h4-5,10H,6-9,17H2,1-3H3,(H,18,19)
InChIKeyANKRGHDOOZUKMA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.70
Rot. Bonds2

About 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid

4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid (PubChem CID 106702277) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid
PubChem CID106702277
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N)c(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C16H23NO3/c1-15(2,3)11-4-5-13(17)12(10-11)16(14(18)19)6-8-20-9-7-16/h4-5,10H,6-9,17H2,1-3H3,(H,18,19)
InChIKeyANKRGHDOOZUKMA-UHFFFAOYSA-N
XLogP2.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid (CID 106702277) is 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid is CC(C)(C)c1ccc(N)c(C2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid?
The InChIKey is ANKRGHDOOZUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2,3)11-4-5-13(17)12(10-11)16(14(18)19)6-8-20-9-7-16/h4-5,10H,6-9,17H2,1-3H3,(H,18,19).
What are the key properties of 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid?
4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 106702277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).