2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid

C17H25NO3 — CID 82142614

IUPAC2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CC(C)(C)Oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H25NO3/c1-11(15(19)20)18-10-17(5,6)21-14-8-7-12(9-13(14)18)16(2,3)4/h7-9,11H,10H2,1-6H3,(H,19,20)
InChIKeyRIINPDNEIZCBSM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.43
Rot. Bonds2

About 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid

2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82142614) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82142614
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1CC(C)(C)Oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H25NO3/c1-11(15(19)20)18-10-17(5,6)21-14-8-7-12(9-13(14)18)16(2,3)4/h7-9,11H,10H2,1-6H3,(H,19,20)
InChIKeyRIINPDNEIZCBSM-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid (CID 82142614) is 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid is CC(C(=O)O)N1CC(C)(C)Oc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is RIINPDNEIZCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(15(19)20)18-10-17(5,6)21-14-8-7-12(9-13(14)18)16(2,3)4/h7-9,11H,10H2,1-6H3,(H,19,20).
What are the key properties of 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82142614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).