(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid

C27H30N2O2 — CID 59096935

IUPAC(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(/C=C/CN2CCC(c3ccccc3)CC2)cc1)n1cccc1
InChIInChI=1S/C27H30N2O2/c30-27(31)26(29-17-4-5-18-29)21-23-12-10-22(11-13-23)7-6-16-28-19-14-25(15-20-28)24-8-2-1-3-9-24/h1-13,17-18,25-26H,14-16,19-21H2,(H,30,31)/b7-6+/t26-/m0/s1
InChIKeyZCISPDBKGIMJOY-HWMYGDGXSA-N
MW414.55 g/mol
LogP5.25
Rot. Bonds8

About (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid

(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 59096935) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID59096935
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(/C=C/CN2CCC(c3ccccc3)CC2)cc1)n1cccc1
InChIInChI=1S/C27H30N2O2/c30-27(31)26(29-17-4-5-18-29)21-23-12-10-22(11-13-23)7-6-16-28-19-14-25(15-20-28)24-8-2-1-3-9-24/h1-13,17-18,25-26H,14-16,19-21H2,(H,30,31)/b7-6+/t26-/m0/s1
InChIKeyZCISPDBKGIMJOY-HWMYGDGXSA-N
XLogP5.25
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic 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

4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride
CID 45261258
1-[(E)-but-2-enyl]-4-phenylpiperidine
CID 22888236
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
(4-phenylpiperazin-1-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 108989523

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 59096935) is (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid is O=C(O)[C@H](Cc1ccc(/C=C/CN2CCC(c3ccccc3)CC2)cc1)n1cccc1.
What is the InChIKey of (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is ZCISPDBKGIMJOY-HWMYGDGXSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-27(31)26(29-17-4-5-18-29)21-23-12-10-22(11-13-23)7-6-16-28-19-14-25(15-20-28)24-8-2-1-3-9-24/h1-13,17-18,25-26H,14-16,19-21H2,(H,30,31)/b7-6+/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 414.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 59096935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).