(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid

C23H27NO2 — CID 127032633

IUPAC(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C23H27NO2/c1-24-16-15-20(22(17-24)23(25)26)13-6-5-11-19-12-7-8-14-21(19)18-9-3-2-4-10-18/h2-5,7-12,14,20,22H,6,13,15-17H2,1H3,(H,25,26)/b11-5+/t20-,22-/m0/s1
InChIKeyAHHUPHAYFSGCFA-ZVGVLSLVSA-N
MW349.47 g/mol
LogP4.80
Rot. Bonds6

About (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid

(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 127032633) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID127032633
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C23H27NO2/c1-24-16-15-20(22(17-24)23(25)26)13-6-5-11-19-12-7-8-14-21(19)18-9-3-2-4-10-18/h2-5,7-12,14,20,22H,6,13,15-17H2,1H3,(H,25,26)/b11-5+/t20-,22-/m0/s1
InChIKeyAHHUPHAYFSGCFA-ZVGVLSLVSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid (CID 127032633) is (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid is CN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is AHHUPHAYFSGCFA-ZVGVLSLVSA-N. The full InChI is InChI=1S/C23H27NO2/c1-24-16-15-20(22(17-24)23(25)26)13-6-5-11-19-12-7-8-14-21(19)18-9-3-2-4-10-18/h2-5,7-12,14,20,22H,6,13,15-17H2,1H3,(H,25,26)/b11-5+/t20-,22-/m0/s1.
What are the key properties of (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid?
(3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-methyl-4-[(E)-4-(2-phenylphenyl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 127032633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).