diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate

C17H21NO6 — CID 12766611

IUPACdiethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@@H](C(=O)OC)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H21NO6/c1-4-23-15(19)13(16(20)24-5-2)11-18-14(17(21)22-3)12-9-7-6-8-10-12/h6-11,14,18H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyKENCGTAMTGCDLG-CQSZACIVSA-N
MW335.36 g/mol
LogP1.50
Rot. Bonds8

About diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate

diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate (PubChem CID 12766611) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
PubChem CID12766611
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namediethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN[C@@H](C(=O)OC)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H21NO6/c1-4-23-15(19)13(16(20)24-5-2)11-18-14(17(21)22-3)12-9-7-6-8-10-12/h6-11,14,18H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyKENCGTAMTGCDLG-CQSZACIVSA-N
XLogP1.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
CID 158687783
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate (CID 12766611) is diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate is CCOC(=O)C(=CN[C@@H](C(=O)OC)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate?
The InChIKey is KENCGTAMTGCDLG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-23-15(19)13(16(20)24-5-2)11-18-14(17(21)22-3)12-9-7-6-8-10-12/h6-11,14,18H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate?
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate has a molecular weight of 335.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate is sourced from PubChem (CID 12766611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).