(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid

C19H32F3N3O5S — CID 127022739

IUPAC(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N3O3S.C2HF3O2/c1-5-24(22,23)20-10-8-16(9-11-20)6-7-17(15(21)18(2)3)13-19(4)12-14(16)17;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyJTSCVNTWGCWPDE-SQQLFYIASA-N
MW471.54 g/mol
LogP1.48
Rot. Bonds3

About (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022739) has the molecular formula C19H32F3N3O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022739
Molecular FormulaC19H32F3N3O5S
Molecular Weight471.54 g/mol
Exact Mass471.20
IUPAC Name(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N3O3S.C2HF3O2/c1-5-24(22,23)20-10-8-16(9-11-20)6-7-17(15(21)18(2)3)13-19(4)12-14(16)17;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyJTSCVNTWGCWPDE-SQQLFYIASA-N
XLogP1.48
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022739) is (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(C)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTSCVNTWGCWPDE-SQQLFYIASA-N. The full InChI is InChI=1S/C17H31N3O3S.C2HF3O2/c1-5-24(22,23)20-10-8-16(9-11-20)6-7-17(15(21)18(2)3)13-19(4)12-14(16)17;3-2(4,5)1(6)7/h14H,5-13H2,1-4H3;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.54 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).