3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

C13H17NO3 — CID 84628137

IUPAC3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESCC(C)(C)C1COc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C13H17NO3/c1-13(2,3)11-7-17-10-6-8(12(15)16)4-5-9(10)14-11/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyCJVZKJPKGZGVCF-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.60
Rot. Bonds1

About 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 84628137) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
PubChem CID84628137
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESCC(C)(C)C1COc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C13H17NO3/c1-13(2,3)11-7-17-10-6-8(12(15)16)4-5-9(10)14-11/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyCJVZKJPKGZGVCF-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-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

methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 1479591
(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid
CID 154995185
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 115096140
3-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837587
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837602
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
(3R)-3-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 124707891

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (CID 84628137) is 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is CC(C)(C)C1COc2cc(C(=O)O)ccc2N1.
What is the InChIKey of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is CJVZKJPKGZGVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)11-7-17-10-6-8(12(15)16)4-5-9(10)14-11/h4-6,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 84628137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).