tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C13H20F3NO5S — CID 175569046

IUPACtert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(OS(=O)(=O)C(F)(F)F)CC2C1
InChIInChI=1S/C13H20F3NO5S/c1-12(2,3)21-11(18)17-6-8-4-10(5-9(8)7-17)22-23(19,20)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyOVIRGLUPVXSANQ-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 175569046) has the molecular formula C13H20F3NO5S and a molecular weight of 359.37 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID175569046
Molecular FormulaC13H20F3NO5S
Molecular Weight359.37 g/mol
Exact Mass359.10
IUPAC Nametert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(OS(=O)(=O)C(F)(F)F)CC2C1
InChIInChI=1S/C13H20F3NO5S/c1-12(2,3)21-11(18)17-6-8-4-10(5-9(8)7-17)22-23(19,20)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyOVIRGLUPVXSANQ-UHFFFAOYSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

tert-butyl 5-[(methylsulfonyl)oxy]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 21076290
(3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 53630934
tert-butyl (3aS,4S,6aR)-4-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57690428
1,1-Dimethylethyl (3aR,6aS)-5-{[(methylsulfonyl)oxy]}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 58293778
5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 76057197
1,1-dimethylethyl (3aR,6aS)-5-{[(methylsulfonyl)oxy]methyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 86604091
tert-butyl (3aS)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 87174455
tert-butyl 5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 87214038
tert-butyl (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 88860023
prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 88909385
tert-butyl 5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90224783
tert-butyl (3aR,6aS)-3a-methyl-5-methylsulfonyloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 117669684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 175569046) is tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(OS(=O)(=O)C(F)(F)F)CC2C1.
What is the InChIKey of tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OVIRGLUPVXSANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5S/c1-12(2,3)21-11(18)17-6-8-4-10(5-9(8)7-17)22-23(19,20)13(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 175569046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).