1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

C16H20N2O3 — CID 43355566

IUPAC1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-17(2)13-8-5-12(6-9-13)7-10-15(19)18-11-3-4-14(18)16(20)21/h5-10,14H,3-4,11H2,1-2H3,(H,20,21)/b10-7+
InChIKeyHVHATLZPJJDJPE-JXMROGBWSA-N
MW288.35 g/mol
LogP1.84
Rot. Bonds4

About 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43355566) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID43355566
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-17(2)13-8-5-12(6-9-13)7-10-15(19)18-11-3-4-14(18)16(20)21/h5-10,14H,3-4,11H2,1-2H3,(H,20,21)/b10-7+
InChIKeyHVHATLZPJJDJPE-JXMROGBWSA-N
XLogP1.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(2R)-1-[2-[4-(dimethylamino)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 57426175
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 43355566) is 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is CN(C)c1ccc(/C=C/C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HVHATLZPJJDJPE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(2)13-8-5-12(6-9-13)7-10-15(19)18-11-3-4-14(18)16(20)21/h5-10,14H,3-4,11H2,1-2H3,(H,20,21)/b10-7+.
What are the key properties of 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).