methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate

C17H16N2O2 — CID 102204915

IUPACmethyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C=Nc1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16(12-14-8-4-2-5-9-14)19-13-18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyHRCVBRVLPKDREM-INIZCTEOSA-N
MW280.33 g/mol
LogP3.28
Rot. Bonds5

About methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate

methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate (PubChem CID 102204915) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate
PubChem CID102204915
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C=Nc1ccccc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16(12-14-8-4-2-5-9-14)19-13-18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyHRCVBRVLPKDREM-INIZCTEOSA-N
XLogP3.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate (CID 102204915) is methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate is COC(=O)[C@H](Cc1ccccc1)N=C=Nc1ccccc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate?
The InChIKey is HRCVBRVLPKDREM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)16(12-14-8-4-2-5-9-14)19-13-18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate?
methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate has a molecular weight of 280.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(phenyliminomethylideneamino)propanoate is sourced from PubChem (CID 102204915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).