2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C16H19NO3 — CID 77024925

IUPAC2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCCC2(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-12-4-6-13(7-5-12)8-9-14(18)17-11-3-10-16(17,2)15(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyVKILANRVOUYVFX-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.47
Rot. Bonds3

About 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 77024925) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID77024925
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCCC2(C)C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-12-4-6-13(7-5-12)8-9-14(18)17-11-3-10-16(17,2)15(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyVKILANRVOUYVFX-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 77024925) is 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C=CC(=O)N2CCCC2(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VKILANRVOUYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-4-6-13(7-5-12)8-9-14(18)17-11-3-10-16(17,2)15(19)20/h4-9H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77024925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).