methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H19NO5 — CID 94177714

IUPACmethyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc(C)ccc2OC)c2ccccc2O1
InChIInChI=1S/C19H19NO5/c1-12-8-9-15(23-2)13(10-12)18(21)20-11-17(19(22)24-3)25-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCINUUTSRAZMSTG-QGZVFWFLSA-N
MW341.36 g/mol
LogP2.58
Rot. Bonds3

About methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 94177714) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID94177714
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc(C)ccc2OC)c2ccccc2O1
InChIInChI=1S/C19H19NO5/c1-12-8-9-15(23-2)13(10-12)18(21)20-11-17(19(22)24-3)25-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCINUUTSRAZMSTG-QGZVFWFLSA-N
XLogP2.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643422
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100781237
methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799721

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 94177714) is methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cc(C)ccc2OC)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is CINUUTSRAZMSTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-8-9-15(23-2)13(10-12)18(21)20-11-17(19(22)24-3)25-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 94177714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).