2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid

C18H22N2O5 — CID 146081080

About 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid

2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 146081080) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 146081080
• Molecular Formula: C18H22N2O5
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.15
• IUPAC Name: 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CN1C(=O)COc2ccc(NC(=O)C3(C(=O)O)C(C)(C)C3(C)C)cc21
• InChI: InChI=1S/C18H22N2O5/c1-16(2)17(3,4)18(16,15(23)24)14(22)19-10-6-7-12-11(8-10)20(5)13(21)9-25-12/h6-8H,9H2,1-5H3,(H,19,22)(H,23,24)
• InChIKey: SUEGYLKJGYECHQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 146081080) is 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid is CN1C(=O)COc2ccc(NC(=O)C3(C(=O)O)C(C)(C)C3(C)C)cc21.

What is the InChIKey of 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is SUEGYLKJGYECHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-16(2)17(3,4)18(16,15(23)24)14(22)19-10-6-7-12-11(8-10)20(5)13(21)9-25-12/h6-8H,9H2,1-5H3,(H,19,22)(H,23,24).

What are the key properties of 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid?

2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146081080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).