1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one

C14H22F3NO3S — CID 11484616

IUPAC1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C14H22F3NO3S/c1-3-4-8-12(19)13-9(2)18(11-7-5-6-10(11)13)22(20,21)14(15,16)17/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13-/m1/s1
InChIKeyVLLDRXYPIFRNHF-LSCVPOLPSA-N
MW341.40 g/mol
LogP3.08
Rot. Bonds5

About 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one

1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one (PubChem CID 11484616) has the molecular formula C14H22F3NO3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
PubChem CID11484616
Molecular FormulaC14H22F3NO3S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C14H22F3NO3S/c1-3-4-8-12(19)13-9(2)18(11-7-5-6-10(11)13)22(20,21)14(15,16)17/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13-/m1/s1
InChIKeyVLLDRXYPIFRNHF-LSCVPOLPSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The IUPAC name of 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one (CID 11484616) is 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one is CCCCC(=O)[C@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)C(F)(F)F)[C@@H]1C.
What is the InChIKey of 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The InChIKey is VLLDRXYPIFRNHF-LSCVPOLPSA-N. The full InChI is InChI=1S/C14H22F3NO3S/c1-3-4-8-12(19)13-9(2)18(11-7-5-6-10(11)13)22(20,21)14(15,16)17/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one has a molecular weight of 341.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,3aR,6aR)-2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one is sourced from PubChem (CID 11484616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).