3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid

C15H22F3NO7S — CID 175030250

IUPAC3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1CCC(=O)O
InChIInChI=1S/C15H22F3NO7S/c1-14(2,3)25-13(22)19-11-8-10(26-27(23,24)15(16,17)18)6-4-9(11)5-7-12(20)21/h8-9,11H,4-7H2,1-3H3,(H,19,22)(H,20,21)/t9?,11-/m1/s1
InChIKeyFZIWBTCWCMMNGG-HCCKASOXSA-N
MW417.40 g/mol
LogP2.90
Rot. Bonds6

About 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid

3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid (PubChem CID 175030250) has the molecular formula C15H22F3NO7S and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid
PubChem CID175030250
Molecular FormulaC15H22F3NO7S
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1CCC(=O)O
InChIInChI=1S/C15H22F3NO7S/c1-14(2,3)25-13(22)19-11-8-10(26-27(23,24)15(16,17)18)6-4-9(11)5-7-12(20)21/h8-9,11H,4-7H2,1-3H3,(H,19,22)(H,20,21)/t9?,11-/m1/s1
InChIKeyFZIWBTCWCMMNGG-HCCKASOXSA-N
XLogP2.90
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 161164468
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
CID 86631097
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
CID 162383913
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]propanoic acid
CID 90457179

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid (CID 175030250) is 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1CCC(=O)O.
What is the InChIKey of 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid?
The InChIKey is FZIWBTCWCMMNGG-HCCKASOXSA-N. The full InChI is InChI=1S/C15H22F3NO7S/c1-14(2,3)25-13(22)19-11-8-10(26-27(23,24)15(16,17)18)6-4-9(11)5-7-12(20)21/h8-9,11H,4-7H2,1-3H3,(H,19,22)(H,20,21)/t9?,11-/m1/s1.
What are the key properties of 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid?
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 417.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 175030250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).