benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate

C20H19BrF2N4O2 — CID 169173949

IUPACbenzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1[C@H](F)CCN(C(=O)OCc2ccccc2)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrF2N4O2/c21-15-8-4-7-14(18(15)23)11-17-19(25-26-24)16(22)9-10-27(17)20(28)29-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19-/m1/s1
InChIKeyVAHXZVYLMCVAQT-ZHALLVOQSA-N
MW465.30 g/mol
LogP5.56
Rot. Bonds5

About benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate

benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 169173949) has the molecular formula C20H19BrF2N4O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID169173949
Molecular FormulaC20H19BrF2N4O2
Molecular Weight465.30 g/mol
Exact Mass464.07
IUPAC Namebenzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1[C@H](F)CCN(C(=O)OCc2ccccc2)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrF2N4O2/c21-15-8-4-7-14(18(15)23)11-17-19(25-26-24)16(22)9-10-27(17)20(28)29-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19-/m1/s1
InChIKeyVAHXZVYLMCVAQT-ZHALLVOQSA-N
XLogP5.56
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
benzyl (7aR)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 176836378
benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 169173887
benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170774810
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate (CID 169173949) is benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate is [N-]=[N+]=N[C@@H]1[C@H](F)CCN(C(=O)OCc2ccccc2)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is VAHXZVYLMCVAQT-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H19BrF2N4O2/c21-15-8-4-7-14(18(15)23)11-17-19(25-26-24)16(22)9-10-27(17)20(28)29-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19-/m1/s1.
What are the key properties of benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate?
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 465.30 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169173949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).