2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide

C16H17N3O3 — CID 126373493

IUPAC2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H17N3O3/c17-10-13(16(21)19-7-1-2-8-19)9-12-3-5-14(6-4-12)22-11-15(18)20/h3-6,9H,1-2,7-8,11H2,(H2,18,20)/b13-9+
InChIKeyPNZCGMLVDQEQKF-UKTHLTGXSA-N
MW299.33 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide (PubChem CID 126373493) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
PubChem CID126373493
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H17N3O3/c17-10-13(16(21)19-7-1-2-8-19)9-12-3-5-14(6-4-12)22-11-15(18)20/h3-6,9H,1-2,7-8,11H2,(H2,18,20)/b13-9+
InChIKeyPNZCGMLVDQEQKF-UKTHLTGXSA-N
XLogP1.08
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126376555
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide (CID 126373493) is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide is N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide?
The InChIKey is PNZCGMLVDQEQKF-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-10-13(16(21)19-7-1-2-8-19)9-12-3-5-14(6-4-12)22-11-15(18)20/h3-6,9H,1-2,7-8,11H2,(H2,18,20)/b13-9+.
What are the key properties of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide has a molecular weight of 299.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 126373493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).