methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C16H20F3NO7S — CID 87282650

IUPACmethyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)NC(CC(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO7S/c1-3-4-9-26-15(22)20-13(10-14(21)25-2)11-5-7-12(8-6-11)27-28(23,24)16(17,18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyOCAWUIKSBVZARQ-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.05
Rot. Bonds9

About methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 87282650) has the molecular formula C16H20F3NO7S and a molecular weight of 427.40 g/mol. Its IUPAC name is methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID87282650
Molecular FormulaC16H20F3NO7S
Molecular Weight427.40 g/mol
Exact Mass427.09
IUPAC Namemethyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)NC(CC(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO7S/c1-3-4-9-26-15(22)20-13(10-14(21)25-2)11-5-7-12(8-6-11)27-28(23,24)16(17,18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyOCAWUIKSBVZARQ-UHFFFAOYSA-N
XLogP3.05
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 69466792
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
CID 12965374
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865047

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 87282650) is methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is CCCCOC(=O)NC(CC(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is OCAWUIKSBVZARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO7S/c1-3-4-9-26-15(22)20-13(10-14(21)25-2)11-5-7-12(8-6-11)27-28(23,24)16(17,18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 427.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 87282650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).