(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C15H16N2O4 — CID 51885587

IUPAC(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H16N2O4/c16-14(19)11-6-3-10(4-7-11)5-8-13(18)17-9-1-2-12(17)15(20)21/h3-8,12H,1-2,9H2,(H2,16,19)(H,20,21)/b8-5+/t12-/m0/s1
InChIKeyBPSUEYBIKZDUFV-ZCRIDZFUSA-N
MW288.30 g/mol
LogP0.87
Rot. Bonds4

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

(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 51885587) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID51885587
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H16N2O4/c16-14(19)11-6-3-10(4-7-11)5-8-13(18)17-9-1-2-12(17)15(20)21/h3-8,12H,1-2,9H2,(H2,16,19)(H,20,21)/b8-5+/t12-/m0/s1
InChIKeyBPSUEYBIKZDUFV-ZCRIDZFUSA-N
XLogP0.87
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
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
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 56826287
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
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
(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 (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 51885587) is (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BPSUEYBIKZDUFV-ZCRIDZFUSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-14(19)11-6-3-10(4-7-11)5-8-13(18)17-9-1-2-12(17)15(20)21/h3-8,12H,1-2,9H2,(H2,16,19)(H,20,21)/b8-5+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51885587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).