(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid

C21H21N3O3 — CID 155534173

IUPAC(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
InChIInChI=1S/C21H21N3O3/c25-21(26)15-10-16(12-22-11-15)24-23-13-17-8-9-20(27-17)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,13,15-16,22,24H,10-12H2,(H,25,26)/b23-13+/t15-,16+/m1/s1
InChIKeyPEJKIHYVHVSEDQ-GAOZUZCBSA-N
MW363.42 g/mol
LogP3.09
Rot. Bonds5

About (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid

(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid (PubChem CID 155534173) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid
PubChem CID155534173
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
InChIInChI=1S/C21H21N3O3/c25-21(26)15-10-16(12-22-11-15)24-23-13-17-8-9-20(27-17)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,13,15-16,22,24H,10-12H2,(H,25,26)/b23-13+/t15-,16+/m1/s1
InChIKeyPEJKIHYVHVSEDQ-GAOZUZCBSA-N
XLogP3.09
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.09
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-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid (CID 155534173) is (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc4ccccc34)o2)C1.
What is the InChIKey of (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The InChIKey is PEJKIHYVHVSEDQ-GAOZUZCBSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(26)15-10-16(12-22-11-15)24-23-13-17-8-9-20(27-17)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,13,15-16,22,24H,10-12H2,(H,25,26)/b23-13+/t15-,16+/m1/s1.
What are the key properties of (3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.09, 5 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-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155534173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).