tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium

C20H30FN3O3S — CID 175171463

IUPACtert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN1c1ccc(F)cc1C=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C20H30FN3O3S/c1-19(2,3)27-18(25)22-13-16-9-10-24(16)17-8-7-15(21)11-14(17)12-23-28(26)20(4,5)6/h7-8,11-12,16H,9-10,13H2,1-6H3,(H,22,25)/t16-,28?/m1/s1
InChIKeyUAVPROPFFOOEBS-NFXOVVRFSA-N
MW411.54 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium

tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium (PubChem CID 175171463) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium
PubChem CID175171463
Molecular FormulaC20H30FN3O3S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Nametert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN1c1ccc(F)cc1C=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C20H30FN3O3S/c1-19(2,3)27-18(25)22-13-16-9-10-24(16)17-8-7-15(21)11-14(17)12-23-28(26)20(4,5)6/h7-8,11-12,16H,9-10,13H2,1-6H3,(H,22,25)/t16-,28?/m1/s1
InChIKeyUAVPROPFFOOEBS-NFXOVVRFSA-N
XLogP3.81
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
CID 162353310
tert-butyl N-[[1-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]azetidin-2-yl]methyl]carbamate
CID 162353304
tert-butyl-[[2-[(3R)-3-(carbamoyloxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]-oxidosulfanium
CID 175178180
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium (CID 175171463) is tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium is CC(C)(C)OC(=O)NC[C@H]1CCN1c1ccc(F)cc1C=N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium?
The InChIKey is UAVPROPFFOOEBS-NFXOVVRFSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-19(2,3)27-18(25)22-13-16-9-10-24(16)17-8-7-15(21)11-14(17)12-23-28(26)20(4,5)6/h7-8,11-12,16H,9-10,13H2,1-6H3,(H,22,25)/t16-,28?/m1/s1.
What are the key properties of tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium?
tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium has a molecular weight of 411.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-fluoro-2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidin-1-yl]phenyl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 175171463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).