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

C25H32ClNO3 — CID 45265069

IUPAC(3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H/t21-;/m1./s1
InChIKeyBGXDCRMBQQWIQC-ZMBIFBSDSA-N
MW429.99 g/mol
LogP4.97
Rot. Bonds8

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

(3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45265069) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45265069
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name(3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H/t21-;/m1./s1
InChIKeyBGXDCRMBQQWIQC-ZMBIFBSDSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.97
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-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45265069) is (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1C(=CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is BGXDCRMBQQWIQC-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H/t21-;/m1./s1.
What are the key properties of (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).