tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate

C18H21BrFNO4 — CID 101246949

IUPACtert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)[C@H]1CC(=O)C(Br)=CO1
InChIInChI=1S/C18H21BrFNO4/c1-18(2,3)25-17(23)21-14(8-11-4-6-12(20)7-5-11)16-9-15(22)13(19)10-24-16/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,23)/t14-,16-/m1/s1
InChIKeyBBZFNOIZYKLENN-GDBMZVCRSA-N
MW414.27 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 101246949) has the molecular formula C18H21BrFNO4 and a molecular weight of 414.27 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate
PubChem CID101246949
Molecular FormulaC18H21BrFNO4
Molecular Weight414.27 g/mol
Exact Mass413.06
IUPAC Nametert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)[C@H]1CC(=O)C(Br)=CO1
InChIInChI=1S/C18H21BrFNO4/c1-18(2,3)25-17(23)21-14(8-11-4-6-12(20)7-5-11)16-9-15(22)13(19)10-24-16/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,23)/t14-,16-/m1/s1
InChIKeyBBZFNOIZYKLENN-GDBMZVCRSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate (CID 101246949) is tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)[C@H]1CC(=O)C(Br)=CO1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is BBZFNOIZYKLENN-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21BrFNO4/c1-18(2,3)25-17(23)21-14(8-11-4-6-12(20)7-5-11)16-9-15(22)13(19)10-24-16/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,23)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 414.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(2R)-5-bromo-4-oxo-2,3-dihydropyran-2-yl]-2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 101246949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).