benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate

C22H23BrFNO7 — CID 118147354

IUPACbenzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
SMILESCO/N=C\[C@@H](F)C(OC(=O)OCc1ccccc1)[C@@H](Br)COC(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrFNO7/c1-28-25-12-19(24)20(32-22(27)30-14-17-10-6-3-7-11-17)18(23)15-31-21(26)29-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b25-12-/t18-,19+,20?/m0/s1
InChIKeyXIMLYBJOLMPVSO-ZEEMSEERSA-N
MW512.33 g/mol
LogP4.80
Rot. Bonds11

About benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate

benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate (PubChem CID 118147354) has the molecular formula C22H23BrFNO7 and a molecular weight of 512.33 g/mol. Its IUPAC name is benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
PubChem CID118147354
Molecular FormulaC22H23BrFNO7
Molecular Weight512.33 g/mol
Exact Mass511.06
IUPAC Namebenzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
SMILESCO/N=C\[C@@H](F)C(OC(=O)OCc1ccccc1)[C@@H](Br)COC(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrFNO7/c1-28-25-12-19(24)20(32-22(27)30-14-17-10-6-3-7-11-17)18(23)15-31-21(26)29-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b25-12-/t18-,19+,20?/m0/s1
InChIKeyXIMLYBJOLMPVSO-ZEEMSEERSA-N
XLogP4.80
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate?
The IUPAC name of benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate (CID 118147354) is benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate.
What is the SMILES notation for benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate?
The canonical SMILES for benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate is CO/N=C\[C@@H](F)C(OC(=O)OCc1ccccc1)[C@@H](Br)COC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate?
The InChIKey is XIMLYBJOLMPVSO-ZEEMSEERSA-N. The full InChI is InChI=1S/C22H23BrFNO7/c1-28-25-12-19(24)20(32-22(27)30-14-17-10-6-3-7-11-17)18(23)15-31-21(26)29-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b25-12-/t18-,19+,20?/m0/s1.
What are the key properties of benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate?
benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate has a molecular weight of 512.33 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1Z,2R,4S)-4-bromo-2-fluoro-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate is sourced from PubChem (CID 118147354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).