(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H25ClN2O3 — CID 45261649

IUPAC(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3.ClH/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);1H/t19-;/m0./s1
InChIKeyRPWCLFUNNRFLDQ-FYZYNONXSA-N
MW388.89 g/mol
LogP3.67
Rot. Bonds7

About (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261649) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.89 g/mol. Its IUPAC name is (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261649
Molecular FormulaC21H25ClN2O3
Molecular Weight388.89 g/mol
Exact Mass388.16
IUPAC Name(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3.ClH/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);1H/t19-;/m0./s1
InChIKeyRPWCLFUNNRFLDQ-FYZYNONXSA-N
XLogP3.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 53.67
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 (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261649) is (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is RPWCLFUNNRFLDQ-FYZYNONXSA-N. The full InChI is InChI=1S/C21H24N2O3.ClH/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);1H/t19-;/m0./s1.
What are the key properties of (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 388.89 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(benzhydrylideneamino)oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).