1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate

C16H19NO6 — CID 40577642

IUPAC1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C16H19NO6/c1-4-22-14(18)9-10-15(19)23-11(2)16(20)17-12-7-5-6-8-13(12)21-3/h5-11H,4H2,1-3H3,(H,17,20)/b10-9+/t11-/m0/s1
InChIKeyBWMWQLZYGMTQBI-USKTWTLRSA-N
MW321.33 g/mol
LogP1.68
Rot. Bonds7

About 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate

1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate (PubChem CID 40577642) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
PubChem CID40577642
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C16H19NO6/c1-4-22-14(18)9-10-15(19)23-11(2)16(20)17-12-7-5-6-8-13(12)21-3/h5-11H,4H2,1-3H3,(H,17,20)/b10-9+/t11-/m0/s1
InChIKeyBWMWQLZYGMTQBI-USKTWTLRSA-N
XLogP1.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate (CID 40577642) is 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1OC.
What is the InChIKey of 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The InChIKey is BWMWQLZYGMTQBI-USKTWTLRSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-22-14(18)9-10-15(19)23-11(2)16(20)17-12-7-5-6-8-13(12)21-3/h5-11H,4H2,1-3H3,(H,17,20)/b10-9+/t11-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate has a molecular weight of 321.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 40577642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).