[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

C13H20F3NO5S — CID 146168056

IUPAC[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO5S/c1-8-7-9(22-23(19,20)13(14,15)16)5-6-10(8)17-11(18)21-12(2,3)4/h5,8,10H,6-7H2,1-4H3,(H,17,18)/t8-,10+/m1/s1
InChIKeyYIJBRTDHXLKBLR-SCZZXKLOSA-N
MW359.37 g/mol
LogP3.06
Rot. Bonds3

About [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 146168056) has the molecular formula C13H20F3NO5S and a molecular weight of 359.37 g/mol. Its IUPAC name is [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID146168056
Molecular FormulaC13H20F3NO5S
Molecular Weight359.37 g/mol
Exact Mass359.10
IUPAC Name[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO5S/c1-8-7-9(22-23(19,20)13(14,15)16)5-6-10(8)17-11(18)21-12(2,3)4/h5,8,10H,6-7H2,1-4H3,(H,17,18)/t8-,10+/m1/s1
InChIKeyYIJBRTDHXLKBLR-SCZZXKLOSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
[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 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
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
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid
CID 175030250
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (CID 146168056) is [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is C[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is YIJBRTDHXLKBLR-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H20F3NO5S/c1-8-7-9(22-23(19,20)13(14,15)16)5-6-10(8)17-11(18)21-12(2,3)4/h5,8,10H,6-7H2,1-4H3,(H,17,18)/t8-,10+/m1/s1.
What are the key properties of [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 359.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146168056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).