3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid

C15H19NO3 — CID 4195981

IUPAC3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CN1CCCC1
InChIInChI=1S/C15H19NO3/c1-19-14-6-4-12(5-7-15(17)18)10-13(14)11-16-8-2-3-9-16/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,18)
InChIKeyGBYHKJDXNAFPRF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.39
Rot. Bonds5

About 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 4195981) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID4195981
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CN1CCCC1
InChIInChI=1S/C15H19NO3/c1-19-14-6-4-12(5-7-15(17)18)10-13(14)11-16-8-2-3-9-16/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,18)
InChIKeyGBYHKJDXNAFPRF-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)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-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 51673713
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19557090
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid (CID 4195981) is 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1CN1CCCC1.
What is the InChIKey of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is GBYHKJDXNAFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-19-14-6-4-12(5-7-15(17)18)10-13(14)11-16-8-2-3-9-16/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4195981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).