3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C16H19NO3 — CID 102775794

IUPAC3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(/C=C/C(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-11-4-3-5-13(10-11)6-7-14(18)17-9-8-12(2)15(17)16(19)20/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyXQMIBGXUPYQUIX-VOTSOKGWSA-N
MW273.33 g/mol
LogP2.33
Rot. Bonds3

About 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102775794) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID102775794
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(/C=C/C(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-11-4-3-5-13(10-11)6-7-14(18)17-9-8-12(2)15(17)16(19)20/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyXQMIBGXUPYQUIX-VOTSOKGWSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421740
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 102775794) is 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(/C=C/C(=O)N2CCC(C)C2C(=O)O)c1.
What is the InChIKey of 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XQMIBGXUPYQUIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-4-3-5-13(10-11)6-7-14(18)17-9-8-12(2)15(17)16(19)20/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).