benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate

C17H17NO4 — CID 139694344

IUPACbenzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate
SMILESCC1(O)CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17NO4/c1-17(20)12-18(14-9-5-6-10-15(14)22-17)16(19)21-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3
InChIKeyWZPMFQQIULXROE-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.93
Rot. Bonds2

About benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate

benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate (PubChem CID 139694344) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate
PubChem CID139694344
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate
SMILESCC1(O)CN(C(=O)OCc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17NO4/c1-17(20)12-18(14-9-5-6-10-15(14)22-17)16(19)21-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3
InChIKeyWZPMFQQIULXROE-UHFFFAOYSA-N
XLogP2.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate (CID 139694344) is benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate is CC1(O)CN(C(=O)OCc2ccccc2)c2ccccc2O1.
What is the InChIKey of benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate?
The InChIKey is WZPMFQQIULXROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-17(20)12-18(14-9-5-6-10-15(14)22-17)16(19)21-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3.
What are the key properties of benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate?
benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-2-methyl-3H-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 139694344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).