benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate

C20H20BrFN2O3 — CID 170605450

IUPACbenzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C/C(=N\O)C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O3/c1-13-10-17(23-26)18(11-15-8-5-9-16(21)19(15)22)24(13)20(25)27-12-14-6-3-2-4-7-14/h2-9,13,18,26H,10-12H2,1H3/b23-17+/t13-,18?/m1/s1
InChIKeyZWRFRMJTFLMFRI-XCBMLEBVSA-N
MW435.29 g/mol
LogP4.76
Rot. Bonds4

About benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate

benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate (PubChem CID 170605450) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
PubChem CID170605450
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Namebenzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C/C(=N\O)C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O3/c1-13-10-17(23-26)18(11-15-8-5-9-16(21)19(15)22)24(13)20(25)27-12-14-6-3-2-4-7-14/h2-9,13,18,26H,10-12H2,1H3/b23-17+/t13-,18?/m1/s1
InChIKeyZWRFRMJTFLMFRI-XCBMLEBVSA-N
XLogP4.76
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170774810
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
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 (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 (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253

Frequently Asked Questions

What is the IUPAC name of benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate (CID 170605450) is benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C/C(=N\O)C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ZWRFRMJTFLMFRI-XCBMLEBVSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c1-13-10-17(23-26)18(11-15-8-5-9-16(21)19(15)22)24(13)20(25)27-12-14-6-3-2-4-7-14/h2-9,13,18,26H,10-12H2,1H3/b23-17+/t13-,18?/m1/s1.
What are the key properties of benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate?
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate has a molecular weight of 435.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170605450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).