(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C32H34ClNO4S2 — CID 45265773

About (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45265773) has the molecular formula C32H34ClNO4S2 and a molecular weight of 596.21 g/mol. Its IUPAC name is (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 45265773
• Molecular Formula: C32H34ClNO4S2
• Molecular Weight: 596.21 g/mol
• Exact Mass: 595.16
• IUPAC Name: (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)C1
• InChI: InChI=1S/C32H33NO4S2.ClH/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28;/h1-6,10-16,19-20,24H,7-9,17-18,21-23H2,(H,34,35);1H/t24-;/m1./s1
• InChIKey: WCWMZHOYBDOGPU-GJFSDDNBSA-N
• XLogP: 8.01
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.21
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45265773) is (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)C1.

What is the InChIKey of (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is WCWMZHOYBDOGPU-GJFSDDNBSA-N. The full InChI is InChI=1S/C32H33NO4S2.ClH/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28;/h1-6,10-16,19-20,24H,7-9,17-18,21-23H2,(H,34,35);1H/t24-;/m1./s1.

What are the key properties of (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 596.21 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).