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

C18H20BrN3O3 — CID 155525749

IUPAC(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Br)o2)C1
InChIInChI=1S/C18H20BrN3O3/c19-16-4-2-1-3-15(16)17-6-5-14(25-17)11-22-21-9-12-7-13(18(23)24)10-20-8-12/h1-6,11-13,20-21H,7-10H2,(H,23,24)/b22-11+/t12-,13+/m0/s1
InChIKeyRNBWWKMJWJAWKW-UMMGLKEPSA-N
MW406.28 g/mol
LogP2.94
Rot. Bonds6

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

(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155525749) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155525749
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Br)o2)C1
InChIInChI=1S/C18H20BrN3O3/c19-16-4-2-1-3-15(16)17-6-5-14(25-17)11-22-21-9-12-7-13(18(23)24)10-20-8-12/h1-6,11-13,20-21H,7-10H2,(H,23,24)/b22-11+/t12-,13+/m0/s1
InChIKeyRNBWWKMJWJAWKW-UMMGLKEPSA-N
XLogP2.94
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.94
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-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155525749) is (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Br)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is RNBWWKMJWJAWKW-UMMGLKEPSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c19-16-4-2-1-3-15(16)17-6-5-14(25-17)11-22-21-9-12-7-13(18(23)24)10-20-8-12/h1-6,11-13,20-21H,7-10H2,(H,23,24)/b22-11+/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 406.28 g/mol, XLogP of 2.94, 6 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-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155525749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).