(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid

C13H15NO2 — CID 18363088

IUPAC(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyJPWVQUNJAKZADY-VMPITWQZSA-N
MW217.27 g/mol
LogP2.38
Rot. Bonds3

About (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid

(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (PubChem CID 18363088) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
PubChem CID18363088
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyJPWVQUNJAKZADY-VMPITWQZSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.38
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

(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943270
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (CID 18363088) is (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The InChIKey is JPWVQUNJAKZADY-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 18363088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).