tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate

C18H22BrFN2O4S — CID 86715943

IUPACtert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)22-17(4,13-9-12(19)5-6-14(13)20)11-27(24,25)18(10-21)7-8-18/h5-6,9H,7-8,11H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeyVGPNVVWRFFWIAH-KRWDZBQOSA-N
MW461.35 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate

tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate (PubChem CID 86715943) has the molecular formula C18H22BrFN2O4S and a molecular weight of 461.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
PubChem CID86715943
Molecular FormulaC18H22BrFN2O4S
Molecular Weight461.35 g/mol
Exact Mass460.05
IUPAC Nametert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)22-17(4,13-9-12(19)5-6-14(13)20)11-27(24,25)18(10-21)7-8-18/h5-6,9H,7-8,11H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeyVGPNVVWRFFWIAH-KRWDZBQOSA-N
XLogP3.80
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate (CID 86715943) is tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CS(=O)(=O)C1(C#N)CC1)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate?
The InChIKey is VGPNVVWRFFWIAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BrFN2O4S/c1-16(2,3)26-15(23)22-17(4,13-9-12(19)5-6-14(13)20)11-27(24,25)18(10-21)7-8-18/h5-6,9H,7-8,11H2,1-4H3,(H,22,23)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate has a molecular weight of 461.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate is sourced from PubChem (CID 86715943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).