diethyl 2-amino-2-(2-phenylethyl)propanedioate

C15H21NO4 — CID 142661399

IUPACdiethyl 2-amino-2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(N)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-13(17)15(16,14(18)20-4-2)11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyCHLAGBVWLGMIFO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds7

About diethyl 2-amino-2-(2-phenylethyl)propanedioate

diethyl 2-amino-2-(2-phenylethyl)propanedioate (PubChem CID 142661399) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is diethyl 2-amino-2-(2-phenylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-(2-phenylethyl)propanedioate
PubChem CID142661399
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namediethyl 2-amino-2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(N)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-3-19-13(17)15(16,14(18)20-4-2)11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyCHLAGBVWLGMIFO-UHFFFAOYSA-N
XLogP1.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
diethyl 2-amino-2-[2-[4-[3-[methyl(diphenyl)silyl]propoxy]phenyl]ethyl]propanedioate
CID 139768392
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate
CID 139768282
diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
CID 66648766
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-(2-phenylethyl)propanedioate?
The IUPAC name of diethyl 2-amino-2-(2-phenylethyl)propanedioate (CID 142661399) is diethyl 2-amino-2-(2-phenylethyl)propanedioate.
What is the SMILES notation for diethyl 2-amino-2-(2-phenylethyl)propanedioate?
The canonical SMILES for diethyl 2-amino-2-(2-phenylethyl)propanedioate is CCOC(=O)C(N)(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-(2-phenylethyl)propanedioate?
The InChIKey is CHLAGBVWLGMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-19-13(17)15(16,14(18)20-4-2)11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3.
What are the key properties of diethyl 2-amino-2-(2-phenylethyl)propanedioate?
diethyl 2-amino-2-(2-phenylethyl)propanedioate has a molecular weight of 279.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-(2-phenylethyl)propanedioate is sourced from PubChem (CID 142661399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).