tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate

C21H28F3N3O5S — CID 36927029

IUPACtert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H28F3N3O5S/c1-20(2,3)32-19(29)27-9-5-8-17(27)18(28)25-10-12-26(13-11-25)33(30,31)16-7-4-6-15(14-16)21(22,23)24/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyCDLAKNVEBQNUOV-KRWDZBQOSA-N
MW491.53 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 36927029) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID36927029
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Nametert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H28F3N3O5S/c1-20(2,3)32-19(29)27-9-5-8-17(27)18(28)25-10-12-26(13-11-25)33(30,31)16-7-4-6-15(14-16)21(22,23)24/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1
InChIKeyCDLAKNVEBQNUOV-KRWDZBQOSA-N
XLogP2.94
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333
tert-butyl 2-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66590187
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 36927029) is tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CDLAKNVEBQNUOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F3N3O5S/c1-20(2,3)32-19(29)27-9-5-8-17(27)18(28)25-10-12-26(13-11-25)33(30,31)16-7-4-6-15(14-16)21(22,23)24/h4,6-7,14,17H,5,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 36927029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).