(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid

C17H18BrN3O3 — CID 155543835

IUPAC(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C17H18BrN3O3/c18-13-3-1-11(2-4-13)16-6-5-15(24-16)10-20-21-14-7-12(17(22)23)8-19-9-14/h1-6,10,12,14,19,21H,7-9H2,(H,22,23)/b20-10+/t12-,14+/m1/s1
InChIKeyCHSRCRPBEISNGE-BSMREUMHSA-N
MW392.25 g/mol
LogP2.70
Rot. Bonds5

About (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid

(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (PubChem CID 155543835) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
PubChem CID155543835
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C17H18BrN3O3/c18-13-3-1-11(2-4-13)16-6-5-15(24-16)10-20-21-14-7-12(17(22)23)8-19-9-14/h1-6,10,12,14,19,21H,7-9H2,(H,22,23)/b20-10+/t12-,14+/m1/s1
InChIKeyCHSRCRPBEISNGE-BSMREUMHSA-N
XLogP2.70
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.70
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-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (CID 155543835) is (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1.
What is the InChIKey of (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The InChIKey is CHSRCRPBEISNGE-BSMREUMHSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c18-13-3-1-11(2-4-13)16-6-5-15(24-16)10-20-21-14-7-12(17(22)23)8-19-9-14/h1-6,10,12,14,19,21H,7-9H2,(H,22,23)/b20-10+/t12-,14+/m1/s1.
What are the key properties of (3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 2.70, 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-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155543835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).