2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid

C14H17NO4 — CID 82485904

IUPAC2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCC(C)(Cc1ccc2c(c1)NC(=O)CCO2)C(=O)O
InChIInChI=1S/C14H17NO4/c1-14(2,13(17)18)8-9-3-4-11-10(7-9)15-12(16)5-6-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDUNWXYHKOMXGTR-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.06
Rot. Bonds3

About 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid

2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid (PubChem CID 82485904) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
PubChem CID82485904
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCC(C)(Cc1ccc2c(c1)NC(=O)CCO2)C(=O)O
InChIInChI=1S/C14H17NO4/c1-14(2,13(17)18)8-9-3-4-11-10(7-9)15-12(16)5-6-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDUNWXYHKOMXGTR-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid with MolForge

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Related Compounds

3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
7-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110770706
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid (CID 82485904) is 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid is CC(C)(Cc1ccc2c(c1)NC(=O)CCO2)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid?
The InChIKey is DUNWXYHKOMXGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,13(17)18)8-9-3-4-11-10(7-9)15-12(16)5-6-19-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid?
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid is sourced from PubChem (CID 82485904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).