3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C15H18ClNO2 — CID 79184454

IUPAC3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CN(c2cccc(Cl)c2C=CC(=O)O)CC1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-17(9-11(10)2)14-5-3-4-13(16)12(14)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyLLGVEGMMFNZSQH-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.53
Rot. Bonds3

About 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 79184454) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID79184454
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CN(c2cccc(Cl)c2C=CC(=O)O)CC1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-17(9-11(10)2)14-5-3-4-13(16)12(14)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyLLGVEGMMFNZSQH-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 115560761
(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 109375802
3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
CID 77021449
(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 109375834
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
2-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)benzaldehyde
CID 103535007
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 79184454) is 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC1CN(c2cccc(Cl)c2C=CC(=O)O)CC1C.
What is the InChIKey of 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is LLGVEGMMFNZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10-8-17(9-11(10)2)14-5-3-4-13(16)12(14)6-7-15(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79184454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).