methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate

C17H17NO4 — CID 102259350

IUPACmethyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate
SMILESCOC(=O)c1ccc(NO[C@@H](C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-12(16(19)13-6-4-3-5-7-13)22-18-15-10-8-14(9-11-15)17(20)21-2/h3-12,18H,1-2H3/t12-/m0/s1
InChIKeyFTMCTAZXEJZFSJ-LBPRGKRZSA-N
MW299.33 g/mol
LogP3.09
Rot. Bonds6

About methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate

methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate (PubChem CID 102259350) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate
PubChem CID102259350
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate
SMILESCOC(=O)c1ccc(NO[C@@H](C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-12(16(19)13-6-4-3-5-7-13)22-18-15-10-8-14(9-11-15)17(20)21-2/h3-12,18H,1-2H3/t12-/m0/s1
InChIKeyFTMCTAZXEJZFSJ-LBPRGKRZSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methane;methyl 4-anilinobenzoate
CID 160948347
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl 4-(2-chloro-2-phenylacetyl)benzoate
CID 146011085
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate (CID 102259350) is methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate is COC(=O)c1ccc(NO[C@@H](C)C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate?
The InChIKey is FTMCTAZXEJZFSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(16(19)13-6-4-3-5-7-13)22-18-15-10-8-14(9-11-15)17(20)21-2/h3-12,18H,1-2H3/t12-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate?
methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-oxo-1-phenylpropan-2-yl]oxyamino]benzoate is sourced from PubChem (CID 102259350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).