tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate

C17H23F3N2O4S — CID 66559419

IUPACtert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)22-9-8-12(11-22)10-21-27(24,25)14-6-4-13(5-7-14)17(18,19)20/h4-7,12,21H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyUALLQHIFCRXADB-LBPRGKRZSA-N
MW408.44 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66559419) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66559419
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Nametert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)22-9-8-12(11-22)10-21-27(24,25)14-6-4-13(5-7-14)17(18,19)20/h4-7,12,21H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyUALLQHIFCRXADB-LBPRGKRZSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl (3R)-3-[[[4-(bromomethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 97172357
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 71786382
tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135375018
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate (CID 66559419) is tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UALLQHIFCRXADB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)22-9-8-12(11-22)10-21-27(24,25)14-6-4-13(5-7-14)17(18,19)20/h4-7,12,21H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66559419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).