1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol

C15H20FNO3S — CID 136537923

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESO=S1(=O)CCC(CN2CC(O)CC2c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c16-13-3-1-12(2-4-13)15-7-14(18)9-17(15)8-11-5-6-21(19,20)10-11/h1-4,11,14-15,18H,5-10H2
InChIKeyYBKBTQJBBDWCEN-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.37
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol

1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (PubChem CID 136537923) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
PubChem CID136537923
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESO=S1(=O)CCC(CN2CC(O)CC2c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO3S/c16-13-3-1-12(2-4-13)15-7-14(18)9-17(15)8-11-5-6-21(19,20)10-11/h1-4,11,14-15,18H,5-10H2
InChIKeyYBKBTQJBBDWCEN-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346553
(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346555
(3S,5R)-5-(4-fluorophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-3-ol
CID 129351038
2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735960
5-(3,4-difluorophenyl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 120855129
3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
CID 110617347
3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 129350156
1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346514
(3S,5S)-5-(4-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129350956
5-(3,4-difluorophenyl)-1-(piperidin-3-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 120855125
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 129346026

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (CID 136537923) is 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is O=S1(=O)CCC(CN2CC(O)CC2c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is YBKBTQJBBDWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-13-3-1-12(2-4-13)15-7-14(18)9-17(15)8-11-5-6-21(19,20)10-11/h1-4,11,14-15,18H,5-10H2.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 313.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 136537923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).