(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H23Cl3N2O3 — CID 45261601

IUPAC(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1
InChIKeyHAKLRFPYUSFJHQ-UNTBIKODSA-N
MW457.79 g/mol
LogP4.98
Rot. Bonds7

About (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261601) has the molecular formula C21H23Cl3N2O3 and a molecular weight of 457.79 g/mol. Its IUPAC name is (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261601
Molecular FormulaC21H23Cl3N2O3
Molecular Weight457.79 g/mol
Exact Mass456.08
IUPAC Name(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1
InChIKeyHAKLRFPYUSFJHQ-UNTBIKODSA-N
XLogP4.98
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261601) is (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is HAKLRFPYUSFJHQ-UNTBIKODSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3.ClH/c22-18-7-1-4-15(12-18)20(16-5-2-8-19(23)13-16)24-28-11-10-25-9-3-6-17(14-25)21(26)27;/h1-2,4-5,7-8,12-13,17H,3,6,9-11,14H2,(H,26,27);1H/t17-;/m1./s1.
What are the key properties of (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 457.79 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).