[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate

C12H16FNO3S — CID 87670328

IUPAC[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CN(Cc2ccccc2)C[C@@H]1F
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)17-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyHFZVHOKTWNCHLB-RYUDHWBXSA-N
MW273.33 g/mol
LogP1.19
Rot. Bonds4

About [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate

[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate (PubChem CID 87670328) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate
PubChem CID87670328
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CN(Cc2ccccc2)C[C@@H]1F
InChIInChI=1S/C12H16FNO3S/c1-18(15,16)17-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyHFZVHOKTWNCHLB-RYUDHWBXSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate (CID 87670328) is [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CN(Cc2ccccc2)C[C@@H]1F.
What is the InChIKey of [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate?
The InChIKey is HFZVHOKTWNCHLB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-18(15,16)17-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate?
[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate has a molecular weight of 273.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 87670328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).