[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate

C18H25BrFNO5 — CID 170438357

IUPAC[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(Br)ccc1F)OC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrFNO5/c1-17(2,3)25-15(22)21-14(24-16(23)26-18(4,5)6)10-11-9-12(19)7-8-13(11)20/h7-9,14H,10H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyKJUKQCBZWVFRBT-AWEZNQCLSA-N
MW434.30 g/mol
LogP4.93
Rot. Bonds4

About [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate

[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate (PubChem CID 170438357) has the molecular formula C18H25BrFNO5 and a molecular weight of 434.30 g/mol. Its IUPAC name is [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate.

Molecular Properties

Compound Name[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
PubChem CID170438357
Molecular FormulaC18H25BrFNO5
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC Name[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(Br)ccc1F)OC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrFNO5/c1-17(2,3)25-15(22)21-14(24-16(23)26-18(4,5)6)10-11-9-12(19)7-8-13(11)20/h7-9,14H,10H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyKJUKQCBZWVFRBT-AWEZNQCLSA-N
XLogP4.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The IUPAC name of [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate (CID 170438357) is [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate.
What is the SMILES notation for [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The canonical SMILES for [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate is CC(C)(C)OC(=O)N[C@H](Cc1cc(Br)ccc1F)OC(=O)OC(C)(C)C.
What is the InChIKey of [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
The InChIKey is KJUKQCBZWVFRBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25BrFNO5/c1-17(2,3)25-15(22)21-14(24-16(23)26-18(4,5)6)10-11-9-12(19)7-8-13(11)20/h7-9,14H,10H2,1-6H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate?
[(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate has a molecular weight of 434.30 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(5-bromo-2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate is sourced from PubChem (CID 170438357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).