methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C24H21NO4 — CID 9451729

IUPACmethyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C24H21NO4/c1-28-24(27)21-16-25(19-14-8-9-15-20(19)29-21)23(26)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3/t21-/m1/s1
InChIKeyUMMRBHZVQJSLLI-OAQYLSRUSA-N
MW387.44 g/mol
LogP3.79
Rot. Bonds4

About methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 9451729) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID9451729
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Namemethyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C24H21NO4/c1-28-24(27)21-16-25(19-14-8-9-15-20(19)29-21)23(26)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3/t21-/m1/s1
InChIKeyUMMRBHZVQJSLLI-OAQYLSRUSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
methyl (2S)-4-[(2R)-2-(4-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643421
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
methyl (2R)-4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643422
methyl (2S)-4-[2-[benzyl(ethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 36800405
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8837840
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 9451729) is methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is UMMRBHZVQJSLLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21NO4/c1-28-24(27)21-16-25(19-14-8-9-15-20(19)29-21)23(26)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-22H,16H2,1H3/t21-/m1/s1.
What are the key properties of methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 9451729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).