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

C19H21Cl2N3O3 — CID 155544639

IUPAC(3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/C19H21Cl2N3O3/c20-14-1-3-16(17(21)8-14)18-4-2-15(27-18)11-24-23-6-5-12-7-13(19(25)26)10-22-9-12/h1-4,8,11-13,22-23H,5-7,9-10H2,(H,25,26)/b24-11+/t12-,13+/m0/s1
InChIKeyVCYDVXQTBGTYDR-PPBHMWLHSA-N
MW410.30 g/mol
LogP3.88
Rot. Bonds7

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

(3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155544639) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID155544639
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name(3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/C19H21Cl2N3O3/c20-14-1-3-16(17(21)8-14)18-4-2-15(27-18)11-24-23-6-5-12-7-13(19(25)26)10-22-9-12/h1-4,8,11-13,22-23H,5-7,9-10H2,(H,25,26)/b24-11+/t12-,13+/m0/s1
InChIKeyVCYDVXQTBGTYDR-PPBHMWLHSA-N
XLogP3.88
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 155544639) is (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1.
What is the InChIKey of (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is VCYDVXQTBGTYDR-PPBHMWLHSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c20-14-1-3-16(17(21)8-14)18-4-2-15(27-18)11-24-23-6-5-12-7-13(19(25)26)10-22-9-12/h1-4,8,11-13,22-23H,5-7,9-10H2,(H,25,26)/b24-11+/t12-,13+/m0/s1.
What are the key properties of (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
(3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 410.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[(2E)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155544639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).