tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium

C21H28F3N3O3S — CID 173134942

IUPACtert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)C(N)=O
InChIInChI=1S/C21H28F3N3O3S/c1-21(2,3)31(30)26-18(9-11-8-16(23)17(24)10-15(11)22)12-6-13-4-5-14(7-12)27(13)20(29)19(25)28/h8,10,12-14,18,26H,4-7,9H2,1-3H3,(H2,25,28)/t12?,13?,14?,18-,31?/m1/s1
InChIKeyJESNIDRWMRIXCT-XDPRVXFMSA-N
MW459.53 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium (PubChem CID 173134942) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium
PubChem CID173134942
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Nametert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)C(N)=O
InChIInChI=1S/C21H28F3N3O3S/c1-21(2,3)31(30)26-18(9-11-8-16(23)17(24)10-15(11)22)12-6-13-4-5-14(7-12)27(13)20(29)19(25)28/h8,10,12-14,18,26H,4-7,9H2,1-3H3,(H2,25,28)/t12?,13?,14?,18-,31?/m1/s1
InChIKeyJESNIDRWMRIXCT-XDPRVXFMSA-N
XLogP2.32
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
CID 143553604
N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 66939626
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
CID 87679047
N-[(2R)-1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxopropan-2-yl]acetamide
CID 24800051
benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159581380
benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25140694
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 91464649
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide
CID 24799186
[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium
CID 173475672
3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
CID 140542806
N-[2-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 76674384
3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
CID 143553585

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium (CID 173134942) is tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)C(N)=O.
What is the InChIKey of tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium?
The InChIKey is JESNIDRWMRIXCT-XDPRVXFMSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-21(2,3)31(30)26-18(9-11-8-16(23)17(24)10-15(11)22)12-6-13-4-5-14(7-12)27(13)20(29)19(25)28/h8,10,12-14,18,26H,4-7,9H2,1-3H3,(H2,25,28)/t12?,13?,14?,18-,31?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium has a molecular weight of 459.53 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-(8-oxamoyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 173134942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).