2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone

C17H22FNO3S — CID 124735960

IUPAC2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(C[C@@H]1CCCN1C[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S/c18-15-5-3-14(4-6-15)17(20)10-16-2-1-8-19(16)11-13-7-9-23(21,22)12-13/h3-6,13,16H,1-2,7-12H2/t13-,16+/m1/s1
InChIKeyOGHWHABHNQVVPN-CJNGLKHVSA-N
MW339.43 g/mol
LogP2.30
Rot. Bonds5

About 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone

2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 124735960) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
PubChem CID124735960
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(C[C@@H]1CCCN1C[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S/c18-15-5-3-14(4-6-15)17(20)10-16-2-1-8-19(16)11-13-7-9-23(21,22)12-13/h3-6,13,16H,1-2,7-12H2/t13-,16+/m1/s1
InChIKeyOGHWHABHNQVVPN-CJNGLKHVSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
1-(4-fluorophenyl)-2-[1-(piperidin-3-ylmethyl)pyrrolidin-2-yl]ethanone
CID 120854199
2-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 97083981
3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide
CID 97011036
2-(1-ethylsulfonylpyrrolidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 75517519
1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 136537923
2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
CID 136513735
1-(4-fluorophenyl)-2-[1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]ethanone
CID 86780789
2-cyclohexyl-1-(4-fluorophenyl)ethanone
CID 12505091
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
CID 124889907
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
CID 124740123

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone (CID 124735960) is 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone is O=C(C[C@@H]1CCCN1C[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is OGHWHABHNQVVPN-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-15-5-3-14(4-6-15)17(20)10-16-2-1-8-19(16)11-13-7-9-23(21,22)12-13/h3-6,13,16H,1-2,7-12H2/t13-,16+/m1/s1.
What are the key properties of 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone?
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 339.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 124735960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).