tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate

C23H31F3N2O4S — CID 122232943

IUPACtert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate
SMILESC/C(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(C)cc21
InChIInChI=1S/C23H31F3N2O4S/c1-13-9-10-16-15(11-13)18(19(29)28(16)20(30)32-21(3,4)5)14(2)12-17(23(24,25)26)27-33(31)22(6,7)8/h9-11,17,27H,12H2,1-8H3/b18-14-/t17-,33?/m0/s1
InChIKeyLPURNDHPNVBLDU-PHJGHVDUSA-N
MW488.57 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate

tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate (PubChem CID 122232943) has the molecular formula C23H31F3N2O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate
PubChem CID122232943
Molecular FormulaC23H31F3N2O4S
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Nametert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate
SMILESC/C(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(C)cc21
InChIInChI=1S/C23H31F3N2O4S/c1-13-9-10-16-15(11-13)18(19(29)28(16)20(30)32-21(3,4)5)14(2)12-17(23(24,25)26)27-33(31)22(6,7)8/h9-11,17,27H,12H2,1-8H3/b18-14-/t17-,33?/m0/s1
InChIKeyLPURNDHPNVBLDU-PHJGHVDUSA-N
XLogP5.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate (CID 122232943) is tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate is C/C(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)=C1/C(=O)N(C(=O)OC(C)(C)C)c2ccc(C)cc21.
What is the InChIKey of tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate?
The InChIKey is LPURNDHPNVBLDU-PHJGHVDUSA-N. The full InChI is InChI=1S/C23H31F3N2O4S/c1-13-9-10-16-15(11-13)18(19(29)28(16)20(30)32-21(3,4)5)14(2)12-17(23(24,25)26)27-33(31)22(6,7)8/h9-11,17,27H,12H2,1-8H3/b18-14-/t17-,33?/m0/s1.
What are the key properties of tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate?
tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[(4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoropentan-2-ylidene]-5-methyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 122232943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).