(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid

C24H29NO2 — CID 127030838

IUPAC(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC[C@H](CC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H29NO2/c1-25-16-15-21(23(18-25)24(26)27)13-7-5-11-20-12-6-8-14-22(20)17-19-9-3-2-4-10-19/h2-6,8-12,14,21,23H,7,13,15-18H2,1H3,(H,26,27)/b11-5+/t21-,23-/m0/s1
InChIKeyXXPQUVYOMCOGRY-ITSHMZIZSA-N
MW363.50 g/mol
LogP4.72
Rot. Bonds7

About (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid

(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid (PubChem CID 127030838) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid
PubChem CID127030838
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC[C@H](CC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H29NO2/c1-25-16-15-21(23(18-25)24(26)27)13-7-5-11-20-12-6-8-14-22(20)17-19-9-3-2-4-10-19/h2-6,8-12,14,21,23H,7,13,15-18H2,1H3,(H,26,27)/b11-5+/t21-,23-/m0/s1
InChIKeyXXPQUVYOMCOGRY-ITSHMZIZSA-N
XLogP4.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid (CID 127030838) is (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid is CN1CC[C@H](CC/C=C/c2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid?
The InChIKey is XXPQUVYOMCOGRY-ITSHMZIZSA-N. The full InChI is InChI=1S/C24H29NO2/c1-25-16-15-21(23(18-25)24(26)27)13-7-5-11-20-12-6-8-14-22(20)17-19-9-3-2-4-10-19/h2-6,8-12,14,21,23H,7,13,15-18H2,1H3,(H,26,27)/b11-5+/t21-,23-/m0/s1.
What are the key properties of (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid?
(3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(E)-4-(2-benzylphenyl)but-3-enyl]-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 127030838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).