methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate

C16H17NO3 — CID 11184825

IUPACmethyl (2S)-2-(4-methoxyanilino)-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-14-10-8-13(9-11-14)17-15(16(18)20-2)12-6-4-3-5-7-12/h3-11,15,17H,1-2H3/t15-/m0/s1
InChIKeyNVDUMYUAVVROOP-HNNXBMFYSA-N
MW271.32 g/mol
LogP3.02
Rot. Bonds5

About methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate

methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate (PubChem CID 11184825) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methoxyanilino)-2-phenylacetate
PubChem CID11184825
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (2S)-2-(4-methoxyanilino)-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-14-10-8-13(9-11-14)17-15(16(18)20-2)12-6-4-3-5-7-12/h3-11,15,17H,1-2H3/t15-/m0/s1
InChIKeyNVDUMYUAVVROOP-HNNXBMFYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate (CID 11184825) is methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate is COC(=O)[C@@H](Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate?
The InChIKey is NVDUMYUAVVROOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-14-10-8-13(9-11-14)17-15(16(18)20-2)12-6-4-3-5-7-12/h3-11,15,17H,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate?
methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate has a molecular weight of 271.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methoxyanilino)-2-phenylacetate is sourced from PubChem (CID 11184825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).