(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid

C13H15NO2 — CID 116988470

IUPAC(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)6-3-10-1-4-11(5-2-10)12-7-8-14-9-12/h1-6,12,14H,7-9H2,(H,15,16)/b6-3+
InChIKeyFOFJZUJNSGOINS-ZZXKWVIFSA-N
MW217.27 g/mol
LogP1.86
Rot. Bonds3

About (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid

(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid (PubChem CID 116988470) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid
PubChem CID116988470
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C2CCNC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)6-3-10-1-4-11(5-2-10)12-7-8-14-9-12/h1-6,12,14H,7-9H2,(H,15,16)/b6-3+
InChIKeyFOFJZUJNSGOINS-ZZXKWVIFSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 115342369
1-phenyl-3-[4-[(3R)-pyrrolidin-3-yl]phenyl]urea
CID 124566335
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
ethane;3-phenylpyrrolidine
CID 91032726
(E)-4-(4-cyclohexylphenyl)but-3-en-2-one
CID 124662300
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
2-(4-pyrrolidin-3-ylphenyl)butanoic acid
CID 116988501
(3S)-3-(4-chlorophenyl)pyrrolidine;hydrochloride
CID 71742220
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
CID 43835040

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid (CID 116988470) is (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(C2CCNC2)cc1.
What is the InChIKey of (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid?
The InChIKey is FOFJZUJNSGOINS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)6-3-10-1-4-11(5-2-10)12-7-8-14-9-12/h1-6,12,14H,7-9H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid?
(E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pyrrolidin-3-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 116988470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).