methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate

C16H21NO5 — CID 10590838

IUPACmethyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)N(C(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C16H21NO5/c1-9(2)17-11-7-10(14(18)21-6)8-12(20-5)13(11)22-16(3,4)15(17)19/h7-9H,1-6H3
InChIKeyLUDDYVNNQBBOGG-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.39
Rot. Bonds3

About methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate

methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate (PubChem CID 10590838) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate
PubChem CID10590838
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)N(C(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C16H21NO5/c1-9(2)17-11-7-10(14(18)21-6)8-12(20-5)13(11)22-16(3,4)15(17)19/h7-9H,1-6H3
InChIKeyLUDDYVNNQBBOGG-UHFFFAOYSA-N
XLogP2.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate (CID 10590838) is methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc(OC)c2c(c1)N(C(C)C)C(=O)C(C)(C)O2.
What is the InChIKey of methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate?
The InChIKey is LUDDYVNNQBBOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9(2)17-11-7-10(14(18)21-6)8-12(20-5)13(11)22-16(3,4)15(17)19/h7-9H,1-6H3.
What are the key properties of methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate?
methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 10590838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).