(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride

C26H34ClNO3 — CID 45262100

IUPAC(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCOCCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-20-9-3-5-12-23(20)25(24-13-6-4-10-21(24)2)14-18-30-17-8-16-27-15-7-11-22(19-27)26(28)29;/h3-6,9-10,12-14,22H,7-8,11,15-19H2,1-2H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyWQDBGUHYVRQVMC-VZYDHVRKSA-N
MW444.02 g/mol
LogP5.36
Rot. Bonds9

About (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45262100) has the molecular formula C26H34ClNO3 and a molecular weight of 444.02 g/mol. Its IUPAC name is (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45262100
Molecular FormulaC26H34ClNO3
Molecular Weight444.02 g/mol
Exact Mass443.22
IUPAC Name(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCOCCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-20-9-3-5-12-23(20)25(24-13-6-4-10-21(24)2)14-18-30-17-8-16-27-15-7-11-22(19-27)26(28)29;/h3-6,9-10,12-14,22H,7-8,11,15-19H2,1-2H3,(H,28,29);1H/t22-;/m1./s1
InChIKeyWQDBGUHYVRQVMC-VZYDHVRKSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride (CID 45262100) is (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1C(=CCOCCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WQDBGUHYVRQVMC-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H33NO3.ClH/c1-20-9-3-5-12-23(20)25(24-13-6-4-10-21(24)2)14-18-30-17-8-16-27-15-7-11-22(19-27)26(28)29;/h3-6,9-10,12-14,22H,7-8,11,15-19H2,1-2H3,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[3,3-bis(2-methylphenyl)prop-2-enoxy]propyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).