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

C24H30ClNO3 — CID 45261563

IUPAC(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-9,11-12,17,20H,7,10,13-16H2,1-2H3,(H,26,27);1H/t20-;/m1./s1
InChIKeyBVNIRAQMZHJLOR-VEIFNGETSA-N
MW415.96 g/mol
LogP4.93
Rot. Bonds7

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

(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261563) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261563
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-9,11-12,17,20H,7,10,13-16H2,1-2H3,(H,26,27);1H/t20-;/m1./s1
InChIKeyBVNIRAQMZHJLOR-VEIFNGETSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 11797532
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 70228302
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670
1-[(Z)-4-(2-methylphenyl)-4-(2-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 67702143
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261563) is (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is BVNIRAQMZHJLOR-VEIFNGETSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c1-18-8-3-5-11-21(18)23(22-12-6-4-9-19(22)2)17-28-15-14-25-13-7-10-20(16-25)24(26)27;/h3-6,8-9,11-12,17,20H,7,10,13-16H2,1-2H3,(H,26,27);1H/t20-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).