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

C26H33NO3 — CID 11797532

IUPAC(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC
InChIInChI=1S/C26H33NO3/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyPOIQWOVQJHZXQH-JOCHJYFZSA-N
MW407.55 g/mol
LogP5.01
Rot. Bonds9

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

(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 11797532) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID11797532
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC
InChIInChI=1S/C26H33NO3/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyPOIQWOVQJHZXQH-JOCHJYFZSA-N
XLogP5.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.01
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-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
(3R)-1-[2-[(Z)-2-(3-methoxyphenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid
CID 70228302
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10767316
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 11797532) is (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid is CCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC.
What is the InChIKey of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is POIQWOVQJHZXQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33NO3/c1-3-20-10-5-7-13-23(20)25(24-14-8-6-11-21(24)4-2)19-30-17-16-27-15-9-12-22(18-27)26(28)29/h5-8,10-11,13-14,19,22H,3-4,9,12,15-18H2,1-2H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[2,2-bis(2-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 407.55 g/mol, XLogP of 5.01, 9 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-ethylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11797532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).