(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

C20H23N3O3 — CID 118734961

IUPAC(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccccc2)c2ccccn2)C1
InChIInChI=1S/C20H23N3O3/c24-20(25)17-9-6-12-23(15-17)13-14-26-22-19(16-7-2-1-3-8-16)18-10-4-5-11-21-18/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,25)/b22-19-/t17-/m1/s1
InChIKeyBTSKYTGWHMQLHC-LLWUOSFCSA-N
MW353.42 g/mol
LogP2.65
Rot. Bonds7

About (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 118734961) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID118734961
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccccc2)c2ccccn2)C1
InChIInChI=1S/C20H23N3O3/c24-20(25)17-9-6-12-23(15-17)13-14-26-22-19(16-7-2-1-3-8-16)18-10-4-5-11-21-18/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,25)/b22-19-/t17-/m1/s1
InChIKeyBTSKYTGWHMQLHC-LLWUOSFCSA-N
XLogP2.65
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (CID 118734961) is (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccccc2)c2ccccn2)C1.
What is the InChIKey of (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is BTSKYTGWHMQLHC-LLWUOSFCSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(25)17-9-6-12-23(15-17)13-14-26-22-19(16-7-2-1-3-8-16)18-10-4-5-11-21-18/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,25)/b22-19-/t17-/m1/s1.
What are the key properties of (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118734961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).