benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate

C19H19Cl4N3O3 — CID 23577274

IUPACbenzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2c(Cl)c(Cl)nc(Cl)c2Cl)C(O)C1
InChIInChI=1S/C19H19Cl4N3O3/c20-14-16(15(21)18(23)25-17(14)22)24-8-12-6-7-26(9-13(12)27)19(28)29-10-11-4-2-1-3-5-11/h1-5,12-13,27H,6-10H2,(H,24,25)
InChIKeyDJWFEEOFHKXWDG-UHFFFAOYSA-N
MW479.19 g/mol
LogP5.13
Rot. Bonds5

About benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate

benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 23577274) has the molecular formula C19H19Cl4N3O3 and a molecular weight of 479.19 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID23577274
Molecular FormulaC19H19Cl4N3O3
Molecular Weight479.19 g/mol
Exact Mass477.02
IUPAC Namebenzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2c(Cl)c(Cl)nc(Cl)c2Cl)C(O)C1
InChIInChI=1S/C19H19Cl4N3O3/c20-14-16(15(21)18(23)25-17(14)22)24-8-12-6-7-26(9-13(12)27)19(28)29-10-11-4-2-1-3-5-11/h1-5,12-13,27H,6-10H2,(H,24,25)
InChIKeyDJWFEEOFHKXWDG-UHFFFAOYSA-N
XLogP5.13
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.19
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 70944686

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 23577274) is benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2c(Cl)c(Cl)nc(Cl)c2Cl)C(O)C1.
What is the InChIKey of benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is DJWFEEOFHKXWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl4N3O3/c20-14-16(15(21)18(23)25-17(14)22)24-8-12-6-7-26(9-13(12)27)19(28)29-10-11-4-2-1-3-5-11/h1-5,12-13,27H,6-10H2,(H,24,25).
What are the key properties of benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 479.19 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-[[(2,3,5,6-tetrachloro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23577274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).