tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

C13H24F3IN2O3S — CID 176696114

IUPACtert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H24F3IN2O3S/c1-12(2,3)22-11(21)19-9(6-7-23(4,5)17)10(20)18-8-13(14,15)16/h9H,6-8H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyUJCTWWWDBXGHGL-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (PubChem CID 176696114) has the molecular formula C13H24F3IN2O3S and a molecular weight of 472.31 g/mol. Its IUPAC name is tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
PubChem CID176696114
Molecular FormulaC13H24F3IN2O3S
Molecular Weight472.31 g/mol
Exact Mass472.05
IUPAC Nametert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H24F3IN2O3S/c1-12(2,3)22-11(21)19-9(6-7-23(4,5)17)10(20)18-8-13(14,15)16/h9H,6-8H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyUJCTWWWDBXGHGL-UHFFFAOYSA-N
XLogP3.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (CID 176696114) is tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The InChIKey is UJCTWWWDBXGHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3IN2O3S/c1-12(2,3)22-11(21)19-9(6-7-23(4,5)17)10(20)18-8-13(14,15)16/h9H,6-8H2,1-5H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate has a molecular weight of 472.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 176696114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).