2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone

C15H27NO3S — CID 97325895

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)(C)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27NO3S/c1-4-15(2,3)13-6-5-8-16(13)14(17)10-12-7-9-20(18,19)11-12/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyFQJSYGZHTCGNBU-OLZOCXBDSA-N
MW301.45 g/mol
LogP2.24
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 97325895) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID97325895
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)(C)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H27NO3S/c1-4-15(2,3)13-6-5-8-16(13)14(17)10-12-7-9-20(18,19)11-12/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
InChIKeyFQJSYGZHTCGNBU-OLZOCXBDSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone (CID 97325895) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone is CCC(C)(C)[C@@H]1CCCN1C(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is FQJSYGZHTCGNBU-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-4-15(2,3)13-6-5-8-16(13)14(17)10-12-7-9-20(18,19)11-12/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 301.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97325895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).