tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine

C26H35F3N4O4S — CID 166100704

IUPACtert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CS(=O)c1cccc(/C(N)=C/NN)c1
InChIInChI=1S/C17H22F3NO3.C9H13N3OS/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-14(13)8-4-2-3-7(5-8)9(10)6-12-11/h4-7,14H,8-11H2,1-3H3;2-6,12H,10-11H2,1H3/b;9-6-
InChIKeyWTICVTBIVBVULS-UGCXORAOSA-N
MW556.65 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine (PubChem CID 166100704) has the molecular formula C26H35F3N4O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine.

Molecular Properties

Compound Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine
PubChem CID166100704
Molecular FormulaC26H35F3N4O4S
Molecular Weight556.65 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CS(=O)c1cccc(/C(N)=C/NN)c1
InChIInChI=1S/C17H22F3NO3.C9H13N3OS/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-14(13)8-4-2-3-7(5-8)9(10)6-12-11/h4-7,14H,8-11H2,1-3H3;2-6,12H,10-11H2,1H3/b;9-6-
InChIKeyWTICVTBIVBVULS-UGCXORAOSA-N
XLogP4.38
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine?
The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine (CID 166100704) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine.
What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine?
The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine is CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CS(=O)c1cccc(/C(N)=C/NN)c1.
What is the InChIKey of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine?
The InChIKey is WTICVTBIVBVULS-UGCXORAOSA-N. The full InChI is InChI=1S/C17H22F3NO3.C9H13N3OS/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-14(13)8-4-2-3-7(5-8)9(10)6-12-11/h4-7,14H,8-11H2,1-3H3;2-6,12H,10-11H2,1H3/b;9-6-.
What are the key properties of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine?
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine has a molecular weight of 556.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;(Z)-2-hydrazinyl-1-(3-methylsulfinylphenyl)ethenamine is sourced from PubChem (CID 166100704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).