1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

C18H26N2O3S — CID 99990924

IUPAC1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1
InChIInChI=1S/C18H26N2O3S/c21-16-7-8-17(22)20(16)14-9-12-5-6-13(10-14)19(12)18(23)11-24-15-3-1-2-4-15/h12-15H,1-11H2/t12-,13+,14?
InChIKeyDTPKUPDVLBAZAN-PBWFPOADSA-N
MW350.48 g/mol
LogP2.33
Rot. Bonds4

About 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (PubChem CID 99990924) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
PubChem CID99990924
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1
InChIInChI=1S/C18H26N2O3S/c21-16-7-8-17(22)20(16)14-9-12-5-6-13(10-14)19(12)18(23)11-24-15-3-1-2-4-15/h12-15H,1-11H2/t12-,13+,14?
InChIKeyDTPKUPDVLBAZAN-PBWFPOADSA-N
XLogP2.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (CID 99990924) is 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1.
What is the InChIKey of 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The InChIKey is DTPKUPDVLBAZAN-PBWFPOADSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-16-7-8-17(22)20(16)14-9-12-5-6-13(10-14)19(12)18(23)11-24-15-3-1-2-4-15/h12-15H,1-11H2/t12-,13+,14?.
What are the key properties of 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione has a molecular weight of 350.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-(2-cyclopentylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 99990924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).