dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate

C16H19NO5 — CID 138377090

IUPACdimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)CCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-17(13(16(20)22-3)11-15(19)21-2)10-9-14(18)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-
InChIKeyCDAFLGNVWAEDHL-QBFSEMIESA-N
MW305.33 g/mol
LogP1.42
Rot. Bonds7

About dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate

dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate (PubChem CID 138377090) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate
PubChem CID138377090
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namedimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)CCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-17(13(16(20)22-3)11-15(19)21-2)10-9-14(18)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-
InChIKeyCDAFLGNVWAEDHL-QBFSEMIESA-N
XLogP1.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate (CID 138377090) is dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)N(C)CCC(=O)c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate?
The InChIKey is CDAFLGNVWAEDHL-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19NO5/c1-17(13(16(20)22-3)11-15(19)21-2)10-9-14(18)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/b13-11-.
What are the key properties of dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate?
dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate has a molecular weight of 305.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[methyl-(3-oxo-3-phenylpropyl)amino]but-2-enedioate is sourced from PubChem (CID 138377090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).