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

C24H32F3N3O5S — CID 66590187

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C24H32F3N3O5S/c1-23(2,3)35-22(32)30-11-5-8-20(30)21(31)28-19-10-9-15-13-29(14-18(15)19)36(33,34)17-7-4-6-16(12-17)24(25,26)27/h4,6-7,12,15,18-20H,5,8-11,13-14H2,1-3H3,(H,28,31)/t15-,18+,19+,20?/m0/s1
InChIKeyGBNNXCPCMMEXLB-RBMMPJQBSA-N
MW531.60 g/mol
LogP3.62
Rot. Bonds4

About 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

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 (PubChem CID 66590187) has the molecular formula C24H32F3N3O5S and a molecular weight of 531.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66590187
Molecular FormulaC24H32F3N3O5S
Molecular Weight531.60 g/mol
Exact Mass531.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C24H32F3N3O5S/c1-23(2,3)35-22(32)30-11-5-8-20(30)21(31)28-19-10-9-15-13-29(14-18(15)19)36(33,34)17-7-4-6-16(12-17)24(25,26)27/h4,6-7,12,15,18-20H,5,8-11,13-14H2,1-3H3,(H,28,31)/t15-,18+,19+,20?/m0/s1
InChIKeyGBNNXCPCMMEXLB-RBMMPJQBSA-N
XLogP3.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 36927029
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 66591172
tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate
CID 91135527
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590970
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 91557545
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-morpholin-4-ylpentanamide
CID 54674156
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid
CID 67401724
tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 66590111
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
(6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 67414284
(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66590521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is GBNNXCPCMMEXLB-RBMMPJQBSA-N. The full InChI is InChI=1S/C24H32F3N3O5S/c1-23(2,3)35-22(32)30-11-5-8-20(30)21(31)28-19-10-9-15-13-29(14-18(15)19)36(33,34)17-7-4-6-16(12-17)24(25,26)27/h4,6-7,12,15,18-20H,5,8-11,13-14H2,1-3H3,(H,28,31)/t15-,18+,19+,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66590187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).