(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C20H23N3O3 — CID 155526002

IUPAC(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C20H23N3O3/c24-20(25)17-9-16(11-21-14-17)13-23-22-12-15-5-4-8-19(10-15)26-18-6-2-1-3-7-18/h1-8,10,12,16-17,21,23H,9,11,13-14H2,(H,24,25)/b22-12+/t16-,17+/m0/s1
InChIKeyBNMAHCSESGTYQC-JDDWRULVSA-N
MW353.42 g/mol
LogP2.71
Rot. Bonds7

About (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155526002) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155526002
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C20H23N3O3/c24-20(25)17-9-16(11-21-14-17)13-23-22-12-15-5-4-8-19(10-15)26-18-6-2-1-3-7-18/h1-8,10,12,16-17,21,23H,9,11,13-14H2,(H,24,25)/b22-12+/t16-,17+/m0/s1
InChIKeyBNMAHCSESGTYQC-JDDWRULVSA-N
XLogP2.71
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[2-[(2E)-2-[[2-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 71716149
1-[2-[(2E)-2-[[2-(3-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 71716150
1-[2-[(2E)-2-[[2-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 71720412
(3R,5R)-5-[2-[(2E)-2-[(5-phenylfuran-2-yl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 155513521
(3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155523605
(3R,5S)-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155535044
(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155544681
(3R,5S)-5-[[(2E)-2-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155561381
(3R,5S)-5-[[(2E)-2-[(5-phenylfuran-2-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155565515
1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155569225
(3R,5S)-5-[[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155569394
phenoxymethylbenzene;(3R)-piperidine-3-carboxylic acid
CID 143821300

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155526002) is (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BNMAHCSESGTYQC-JDDWRULVSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(25)17-9-16(11-21-14-17)13-23-22-12-15-5-4-8-19(10-15)26-18-6-2-1-3-7-18/h1-8,10,12,16-17,21,23H,9,11,13-14H2,(H,24,25)/b22-12+/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155526002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).