(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C21H24FN3O3 — CID 155544681

IUPAC(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1
InChIInChI=1S/C21H24FN3O3/c1-28-20-9-17(22)6-7-19(20)18-5-3-2-4-15(18)13-25-24-11-14-8-16(21(26)27)12-23-10-14/h2-7,9,13-14,16,23-24H,8,10-12H2,1H3,(H,26,27)/b25-13+/t14-,16+/m0/s1
InChIKeyOQFSEILPWVZFFU-YZHWAHLASA-N
MW385.44 g/mol
LogP2.74
Rot. Bonds7

About (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155544681) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155544681
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1
InChIInChI=1S/C21H24FN3O3/c1-28-20-9-17(22)6-7-19(20)18-5-3-2-4-15(18)13-25-24-11-14-8-16(21(26)27)12-23-10-14/h2-7,9,13-14,16,23-24H,8,10-12H2,1H3,(H,26,27)/b25-13+/t14-,16+/m0/s1
InChIKeyOQFSEILPWVZFFU-YZHWAHLASA-N
XLogP2.74
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155544681) is (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is COc1cc(F)ccc1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is OQFSEILPWVZFFU-YZHWAHLASA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-20-9-17(22)6-7-19(20)18-5-3-2-4-15(18)13-25-24-11-14-8-16(21(26)27)12-23-10-14/h2-7,9,13-14,16,23-24H,8,10-12H2,1H3,(H,26,27)/b25-13+/t14-,16+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.74, 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-[[2-(4-fluoro-2-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155544681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).