(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid

C21H24N2O3 — CID 10810342

IUPAC(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,24,25)/t19-/m1/s1
InChIKeyPIZTUXYVFZXAFQ-LJQANCHMSA-N
MW352.43 g/mol
LogP3.25
Rot. Bonds7

About (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid (PubChem CID 10810342) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid
PubChem CID10810342
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,24,25)/t19-/m1/s1
InChIKeyPIZTUXYVFZXAFQ-LJQANCHMSA-N
XLogP3.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'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-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid (CID 10810342) is (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is PIZTUXYVFZXAFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,24,25)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10810342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).