tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate

C13H20F4N2O4S — CID 177219523

IUPACtert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(CC[C@H](F)C(F)(F)F)=NC1=O
InChIInChI=1S/C13H20F4N2O4S/c1-12(2,3)23-11(21)18-8-4-6-24(22,19-10(8)20)7-5-9(14)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21)/t8-,9-,24+/m0/s1
InChIKeyJAIIAYPKBKBREG-HZZAEOOSSA-N
MW376.37 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate

tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate (PubChem CID 177219523) has the molecular formula C13H20F4N2O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate
PubChem CID177219523
Molecular FormulaC13H20F4N2O4S
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Nametert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(CC[C@H](F)C(F)(F)F)=NC1=O
InChIInChI=1S/C13H20F4N2O4S/c1-12(2,3)23-11(21)18-8-4-6-24(22,19-10(8)20)7-5-9(14)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21)/t8-,9-,24+/m0/s1
InChIKeyJAIIAYPKBKBREG-HZZAEOOSSA-N
XLogP2.57
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate (CID 177219523) is tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(CC[C@H](F)C(F)(F)F)=NC1=O.
What is the InChIKey of tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate?
The InChIKey is JAIIAYPKBKBREG-HZZAEOOSSA-N. The full InChI is InChI=1S/C13H20F4N2O4S/c1-12(2,3)23-11(21)18-8-4-6-24(22,19-10(8)20)7-5-9(14)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21)/t8-,9-,24+/m0/s1.
What are the key properties of tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate?
tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate has a molecular weight of 376.37 g/mol, XLogP of 2.57, 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,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1λ6-thia-2-azacyclohexen-4-yl]carbamate is sourced from PubChem (CID 177219523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).