(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C21H24Cl3NO3 — CID 70687157

IUPAC(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h3-10,17,20H,1-2,11-14H2,(H,25,26);1H/t17-;/m0./s1
InChIKeyGYSPPENWRMTOLI-LMOVPXPDSA-N
MW444.79 g/mol
LogP5.32
Rot. Bonds7

About (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70687157) has the molecular formula C21H24Cl3NO3 and a molecular weight of 444.79 g/mol. Its IUPAC name is (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID70687157
Molecular FormulaC21H24Cl3NO3
Molecular Weight444.79 g/mol
Exact Mass443.08
IUPAC Name(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h3-10,17,20H,1-2,11-14H2,(H,25,26);1H/t17-;/m0./s1
InChIKeyGYSPPENWRMTOLI-LMOVPXPDSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cloperastine
CID 2805
Cloperastine Hydrochloride
CID 161104
Levocloperastine
CID 688420
1-{2-[Bis(4-chlorophenyl)methoxy]ethyl}-3-piperidinecarboxylic acid hydrochloride
CID 14306372
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 14306385
S-(+)-2beta-carboethoxy-3alpha-[bis(4-chlorophenyl)methoxy]tropane
CID 44417403
S-(+)-2beta-carbomethoxy-3alpha-[bis(4-chlorophenyl)methoxy]tropane
CID 44417436
(R)-N-(2-(3,3-Bis(4-Chlorophenyl)-2-propen-1-yloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45262057
Methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
CID 45265114
1-(4-Chlorophenyl)-3-morpholino-2-phenylpropan-1-ol hydrochloride
CID 24747627
1-[2-[Bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 14306383
3-(Bis(4-chlorophenyl)methoxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 22419104

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 70687157) is (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is GYSPPENWRMTOLI-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H23Cl2NO3.ClH/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)27-13-12-24-11-1-2-17(14-24)21(25)26;/h3-10,17,20H,1-2,11-14H2,(H,25,26);1H/t17-;/m0./s1.
What are the key properties of (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 444.79 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70687157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).