methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C17H20N2O5 — CID 650569

IUPACmethyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21
InChIInChI=1S/C17H20N2O5/c1-17(2)16(22)19(9-14(20)23-3)12-8-10(4-7-13(12)24-17)15(21)18-11-5-6-11/h4,7-8,11H,5-6,9H2,1-3H3,(H,18,21)
InChIKeyXNNKDVWYRIXFMU-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 650569) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID650569
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21
InChIInChI=1S/C17H20N2O5/c1-17(2)16(22)19(9-14(20)23-3)12-8-10(4-7-13(12)24-17)15(21)18-11-5-6-11/h4,7-8,11H,5-6,9H2,1-3H3,(H,18,21)
InChIKeyXNNKDVWYRIXFMU-UHFFFAOYSA-N
XLogP1.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 650569) is methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21.
What is the InChIKey of methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is XNNKDVWYRIXFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(2)16(22)19(9-14(20)23-3)12-8-10(4-7-13(12)24-17)15(21)18-11-5-6-11/h4,7-8,11H,5-6,9H2,1-3H3,(H,18,21).
What are the key properties of methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 332.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(cyclopropylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 650569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).