[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate

C13H20F3NO5S — CID 121317441

IUPAC[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C13H20F3NO5S/c1-11(2,3)21-10(18)17-8-6-7-9(12(8,4)5)22-23(19,20)13(14,15)16/h7-8H,6H2,1-5H3,(H,17,18)
InChIKeyBCCIWMNHVOBNBF-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.06
Rot. Bonds3

About [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate

[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 121317441) has the molecular formula C13H20F3NO5S and a molecular weight of 359.37 g/mol. Its IUPAC name is [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID121317441
Molecular FormulaC13H20F3NO5S
Molecular Weight359.37 g/mol
Exact Mass359.10
IUPAC Name[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C13H20F3NO5S/c1-11(2,3)21-10(18)17-8-6-7-9(12(8,4)5)22-23(19,20)13(14,15)16/h7-8H,6H2,1-5H3,(H,17,18)
InChIKeyBCCIWMNHVOBNBF-UHFFFAOYSA-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'}

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Related Compounds

[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-[(1S,6S)-6-amino-6-methyl-4-phenylcyclohex-3-en-1-yl]carbamate
CID 175072356
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
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate
CID 10817131
tert-butyl N-(4,4-dimethyl-5-oxopyrrolidin-3-yl)carbamate
CID 138113063
2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
CID 18690119
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate (CID 121317441) is [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)C1(C)C.
What is the InChIKey of [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is BCCIWMNHVOBNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5S/c1-11(2,3)21-10(18)17-8-6-7-9(12(8,4)5)22-23(19,20)13(14,15)16/h7-8H,6H2,1-5H3,(H,17,18).
What are the key properties of [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate?
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-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 [5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121317441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).