3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate

C16H20F3NO4S — CID 15372824

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyFFNCRWUATLJJAL-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate

3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate (PubChem CID 15372824) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
PubChem CID15372824
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyFFNCRWUATLJJAL-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate (CID 15372824) is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The InChIKey is FFNCRWUATLJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate has a molecular weight of 379.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 15372824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).