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

C14H14N2O2 — CID 71667419

IUPAC(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C14H14N2O2/c15-10-12(14(17)18)9-11-3-5-13(6-4-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18)/b12-9+
InChIKeyWSOGLEOJLSVLQF-FMIVXFBMSA-N
MW242.28 g/mol
LogP2.28
Rot. Bonds3

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

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (PubChem CID 71667419) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
PubChem CID71667419
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C14H14N2O2/c15-10-12(14(17)18)9-11-3-5-13(6-4-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18)/b12-9+
InChIKeyWSOGLEOJLSVLQF-FMIVXFBMSA-N
XLogP2.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
2-cyano-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]phenyl]prop-2-enoic acid
CID 90987422
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid
CID 90838298
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid (CID 71667419) is (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is N#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
The InChIKey is WSOGLEOJLSVLQF-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-10-12(14(17)18)9-11-3-5-13(6-4-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18)/b12-9+.
What are the key properties of (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71667419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).