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

C18H20ClN3O3 — CID 155563491

IUPAC(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Cl)o2)C1
InChIInChI=1S/C18H20ClN3O3/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
InChIKeyIECNNNRBHMUSQA-UMMGLKEPSA-N
MW361.83 g/mol
LogP2.83
Rot. Bonds6

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

(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155563491) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155563491
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Cl)o2)C1
InChIInChI=1S/C18H20ClN3O3/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
InChIKeyIECNNNRBHMUSQA-UMMGLKEPSA-N
XLogP2.83
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.83
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-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155563491) is (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Cl)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is IECNNNRBHMUSQA-UMMGLKEPSA-N. The full InChI is InChI=1S/C18H20ClN3O3/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-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 2.83, 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-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155563491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).