[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

C15H16N2O3 — CID 8673374

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H16N2O3/c1-3-4-9-14(18)20-11(2)15(19)17-13-8-6-5-7-12(13)10-16/h4-9,11H,3H2,1-2H3,(H,17,19)/b9-4+/t11-/m1/s1
InChIKeyGAWLELVNWFNGAP-VCFDLTMXSA-N
MW272.30 g/mol
LogP2.39
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 8673374) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID8673374
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H16N2O3/c1-3-4-9-14(18)20-11(2)15(19)17-13-8-6-5-7-12(13)10-16/h4-9,11H,3H2,1-2H3,(H,17,19)/b9-4+/t11-/m1/s1
InChIKeyGAWLELVNWFNGAP-VCFDLTMXSA-N
XLogP2.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[(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)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032019
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
N-(2-cyanophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686205
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 8673374) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is GAWLELVNWFNGAP-VCFDLTMXSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-4-9-14(18)20-11(2)15(19)17-13-8-6-5-7-12(13)10-16/h4-9,11H,3H2,1-2H3,(H,17,19)/b9-4+/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 8673374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).