[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone

C17H22FNO4S — CID 134373616

IUPAC[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone
SMILESO=C(N1CC[C@H](S(=O)c2ccc(F)cc2)C1)C1(CO)CCOCC1
InChIInChI=1S/C17H22FNO4S/c18-13-1-3-14(4-2-13)24(22)15-5-8-19(11-15)16(21)17(12-20)6-9-23-10-7-17/h1-4,15,20H,5-12H2/t15-,24?/m0/s1
InChIKeyASHZYBIWHBUGHP-FZADBTJQSA-N
MW355.43 g/mol
LogP1.32
Rot. Bonds4

About [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone

[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone (PubChem CID 134373616) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone
PubChem CID134373616
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone
SMILESO=C(N1CC[C@H](S(=O)c2ccc(F)cc2)C1)C1(CO)CCOCC1
InChIInChI=1S/C17H22FNO4S/c18-13-1-3-14(4-2-13)24(22)15-5-8-19(11-15)16(21)17(12-20)6-9-23-10-7-17/h1-4,15,20H,5-12H2/t15-,24?/m0/s1
InChIKeyASHZYBIWHBUGHP-FZADBTJQSA-N
XLogP1.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone (CID 134373616) is [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone is O=C(N1CC[C@H](S(=O)c2ccc(F)cc2)C1)C1(CO)CCOCC1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone?
The InChIKey is ASHZYBIWHBUGHP-FZADBTJQSA-N. The full InChI is InChI=1S/C17H22FNO4S/c18-13-1-3-14(4-2-13)24(22)15-5-8-19(11-15)16(21)17(12-20)6-9-23-10-7-17/h1-4,15,20H,5-12H2/t15-,24?/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone?
[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone has a molecular weight of 355.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone is sourced from PubChem (CID 134373616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).