3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C15H19NO2 — CID 76936142

IUPAC3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCC(C)C1
InChIInChI=1S/C15H19NO2/c1-11-7-8-16(10-11)14-5-3-13(9-12(14)2)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyQEJUKBPZJLKRHL-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.94
Rot. Bonds3

About 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76936142) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76936142
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCC(C)C1
InChIInChI=1S/C15H19NO2/c1-11-7-8-16(10-11)14-5-3-13(9-12(14)2)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyQEJUKBPZJLKRHL-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936160
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 76936142) is 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCC(C)C1.
What is the InChIKey of 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is QEJUKBPZJLKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-7-8-16(10-11)14-5-3-13(9-12(14)2)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).