(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid

C22H26N2O2 — CID 19092656

IUPAC(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESC/C=C/CC(C(=O)O)C1CCN(Cc2cccnc2)C1c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-2-3-11-20(22(25)26)19-12-14-24(16-17-8-7-13-23-15-17)21(19)18-9-5-4-6-10-18/h2-10,13,15,19-21H,11-12,14,16H2,1H3,(H,25,26)/b3-2+
InChIKeyCRUFASLGDNEMKL-NSCUHMNNSA-N
MW350.46 g/mol
LogP4.31
Rot. Bonds7

About (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid

(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 19092656) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
PubChem CID19092656
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESC/C=C/CC(C(=O)O)C1CCN(Cc2cccnc2)C1c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-2-3-11-20(22(25)26)19-12-14-24(16-17-8-7-13-23-15-17)21(19)18-9-5-4-6-10-18/h2-10,13,15,19-21H,11-12,14,16H2,1H3,(H,25,26)/b3-2+
InChIKeyCRUFASLGDNEMKL-NSCUHMNNSA-N
XLogP4.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-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

(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid
CID 67830071
N-[4-hydroxy-4-methyl-2-phenyl-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 162790633
N-[4-hydroxy-4-methyl-2-phenyl-1-(pyridin-3-ylmethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 162934093
(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 67829308
3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine
CID 102784644
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
methyl (2R)-2-phenyl-2-[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]acetate
CID 52943482
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
CID 79560623
(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid
CID 22875903

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid (CID 19092656) is (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid is C/C=C/CC(C(=O)O)C1CCN(Cc2cccnc2)C1c1ccccc1.
What is the InChIKey of (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is CRUFASLGDNEMKL-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-11-20(22(25)26)19-12-14-24(16-17-8-7-13-23-15-17)21(19)18-9-5-4-6-10-18/h2-10,13,15,19-21H,11-12,14,16H2,1H3,(H,25,26)/b3-2+.
What are the key properties of (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid?
(E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 19092656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).