1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one

C9H16FNO3S — CID 148694718

IUPAC1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)C[C@@H]1CNC[C@H]1F
InChIInChI=1S/C9H16FNO3S/c1-15(13,14)3-2-8(12)4-7-5-11-6-9(7)10/h7,9,11H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyNUEIONDVZAIUAF-VXNVDRBHSA-N
MW237.30 g/mol
LogP-0.06
Rot. Bonds5

About 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one

1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one (PubChem CID 148694718) has the molecular formula C9H16FNO3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one
PubChem CID148694718
Molecular FormulaC9H16FNO3S
Molecular Weight237.30 g/mol
Exact Mass237.08
IUPAC Name1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)C[C@@H]1CNC[C@H]1F
InChIInChI=1S/C9H16FNO3S/c1-15(13,14)3-2-8(12)4-7-5-11-6-9(7)10/h7,9,11H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyNUEIONDVZAIUAF-VXNVDRBHSA-N
XLogP-0.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one?
The IUPAC name of 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one (CID 148694718) is 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one?
The canonical SMILES for 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one is CS(=O)(=O)CCC(=O)C[C@@H]1CNC[C@H]1F.
What is the InChIKey of 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one?
The InChIKey is NUEIONDVZAIUAF-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16FNO3S/c1-15(13,14)3-2-8(12)4-7-5-11-6-9(7)10/h7,9,11H,2-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one?
1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one has a molecular weight of 237.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-4-methylsulfonylbutan-2-one is sourced from PubChem (CID 148694718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).