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

C16H16N2O5 — CID 7851695

IUPAC4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H16N2O5/c1-3-22-14(19)8-9-15(20)23-11(2)16(21)18-13-7-5-4-6-12(13)10-17/h4-9,11H,3H2,1-2H3,(H,18,21)/b9-8+/t11-/m0/s1
InChIKeyPVBRXPUKSLJQHL-FBOQAHMBSA-N
MW316.31 g/mol
LogP1.55
Rot. Bonds6

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

4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851695) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851695
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H16N2O5/c1-3-22-14(19)8-9-15(20)23-11(2)16(21)18-13-7-5-4-6-12(13)10-17/h4-9,11H,3H2,1-2H3,(H,18,21)/b9-8+/t11-/m0/s1
InChIKeyPVBRXPUKSLJQHL-FBOQAHMBSA-N
XLogP1.55
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
CID 40577642
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032019
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
N-(2-cyanophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686205
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (CID 7851695) is 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is PVBRXPUKSLJQHL-FBOQAHMBSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-22-14(19)8-9-15(20)23-11(2)16(21)18-13-7-5-4-6-12(13)10-17/h4-9,11H,3H2,1-2H3,(H,18,21)/b9-8+/t11-/m0/s1.
What are the key properties of 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 316.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).