(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate

C16H20N2O3 — CID 167936065

IUPAC(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC(C)N1CCC(OC(=O)/C=C/c2cccc(N)c2)C1=O
InChIInChI=1S/C16H20N2O3/c1-11(2)18-9-8-14(16(18)20)21-15(19)7-6-12-4-3-5-13(17)10-12/h3-7,10-11,14H,8-9,17H2,1-2H3/b7-6+
InChIKeyXNUWBVXQEYPUKU-VOTSOKGWSA-N
MW288.35 g/mol
LogP1.83
Rot. Bonds4

About (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate

(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate (PubChem CID 167936065) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate
PubChem CID167936065
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC(C)N1CCC(OC(=O)/C=C/c2cccc(N)c2)C1=O
InChIInChI=1S/C16H20N2O3/c1-11(2)18-9-8-14(16(18)20)21-15(19)7-6-12-4-3-5-13(17)10-12/h3-7,10-11,14H,8-9,17H2,1-2H3/b7-6+
InChIKeyXNUWBVXQEYPUKU-VOTSOKGWSA-N
XLogP1.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpiperidin-4-yl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340467
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(3,3,5-trimethylcyclohexyl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 115340459
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
2-cyclopropylethyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 106202755
4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
CID 113290477
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
(E)-3-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)prop-2-enamide
CID 115343588
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The IUPAC name of (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate (CID 167936065) is (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The canonical SMILES for (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate is CC(C)N1CCC(OC(=O)/C=C/c2cccc(N)c2)C1=O.
What is the InChIKey of (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
The InChIKey is XNUWBVXQEYPUKU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)18-9-8-14(16(18)20)21-15(19)7-6-12-4-3-5-13(17)10-12/h3-7,10-11,14H,8-9,17H2,1-2H3/b7-6+.
What are the key properties of (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate?
(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate is sourced from PubChem (CID 167936065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).