[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate

C18H22F3NO5S — CID 134330597

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)NC12CC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C18H22F3NO5S/c1-15(2,3)27-14(23)22-17-8-16(9-17,10-17)11-26-28(24,25)13-6-4-12(5-7-13)18(19,20)21/h4-7H,8-11H2,1-3H3,(H,22,23)
InChIKeySOYLHBJANUYQKC-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.86
Rot. Bonds5

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate (PubChem CID 134330597) has the molecular formula C18H22F3NO5S and a molecular weight of 421.44 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
PubChem CID134330597
Molecular FormulaC18H22F3NO5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)NC12CC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C18H22F3NO5S/c1-15(2,3)27-14(23)22-17-8-16(9-17,10-17)11-26-28(24,25)13-6-4-12(5-7-13)18(19,20)21/h4-7H,8-11H2,1-3H3,(H,22,23)
InChIKeySOYLHBJANUYQKC-UHFFFAOYSA-N
XLogP3.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

(3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride
CID 159163032
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 163818123
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
CID 149160052
tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl N-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003
tert-butyl N-[3-[[(2-nitrosophenyl)sulfonylamino]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170112937
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
CID 175968512
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate (CID 134330597) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)NC12CC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(C1)C2.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is SOYLHBJANUYQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5S/c1-15(2,3)27-14(23)22-17-8-16(9-17,10-17)11-26-28(24,25)13-6-4-12(5-7-13)18(19,20)21/h4-7H,8-11H2,1-3H3,(H,22,23).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 421.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 134330597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).