(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

C22H25NO2 — CID 6604015

IUPAC(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
InChIKeyTXQKSMSLZVKQBI-FQEVSTJZSA-N
MW335.45 g/mol
LogP4.30
Rot. Bonds6

About (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid (PubChem CID 6604015) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
PubChem CID6604015
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
InChIKeyTXQKSMSLZVKQBI-FQEVSTJZSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid (CID 6604015) is (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid?
The InChIKey is TXQKSMSLZVKQBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid?
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 6604015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).