(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C24H30ClNO2 — CID 45264411

IUPAC(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H29NO2.ClH/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27;/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27);1H/t20-;/m0./s1
InChIKeyMCZXBXWIBUBQLQ-BDQAORGHSA-N
MW399.96 g/mol
LogP5.34
Rot. Bonds6

About (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264411) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264411
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H29NO2.ClH/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27;/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27);1H/t20-;/m0./s1
InChIKeyMCZXBXWIBUBQLQ-BDQAORGHSA-N
XLogP5.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.34
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-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264411) is (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1C(=CCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is MCZXBXWIBUBQLQ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H29NO2.ClH/c1-18-9-3-5-12-21(18)23(22-13-6-4-10-19(22)2)14-8-16-25-15-7-11-20(17-25)24(26)27;/h3-6,9-10,12-14,20H,7-8,11,15-17H2,1-2H3,(H,26,27);1H/t20-;/m0./s1.
What are the key properties of (3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[4,4-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 399.96 g/mol, XLogP of 5.34, 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-bis(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).