dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate

C17H21NO4 — CID 123791349

IUPACdimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate
SMILESCOC(=O)CC=C(C(=O)OC)/C(C)=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-10,12H,11H2,1-4H3/b15-10?,18-13+/t12-/m0/s1
InChIKeyYAWGAJPGJRMFLS-BKWFULDGSA-N
MW303.36 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate

dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate (PubChem CID 123791349) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate
PubChem CID123791349
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate
SMILESCOC(=O)CC=C(C(=O)OC)/C(C)=N/[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-10,12H,11H2,1-4H3/b15-10?,18-13+/t12-/m0/s1
InChIKeyYAWGAJPGJRMFLS-BKWFULDGSA-N
XLogP2.87
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-phenylethylimino)pentan-2-one
CID 56976163
3-methoxy-2-(1-phenylethylimino)propanal
CID 135295481
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202
dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
CID 2909201
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide
CID 25111972
methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214248
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
CID 134123388

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate?
The IUPAC name of dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate (CID 123791349) is dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate.
What is the SMILES notation for dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate?
The canonical SMILES for dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate is COC(=O)CC=C(C(=O)OC)/C(C)=N/[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate?
The InChIKey is YAWGAJPGJRMFLS-BKWFULDGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-10,12H,11H2,1-4H3/b15-10?,18-13+/t12-/m0/s1.
What are the key properties of dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate?
dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate has a molecular weight of 303.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate is sourced from PubChem (CID 123791349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).