3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate

C8H16FNO3S — CID 90288178

IUPAC3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CC[C@@H](F)C1
InChIInChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyBSKDIPQBMKKHJM-MRVPVSSYSA-N
MW225.28 g/mol
LogP0.40
Rot. Bonds5

About 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate

3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate (PubChem CID 90288178) has the molecular formula C8H16FNO3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate
PubChem CID90288178
Molecular FormulaC8H16FNO3S
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CC[C@@H](F)C1
InChIInChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyBSKDIPQBMKKHJM-MRVPVSSYSA-N
XLogP0.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88948734
CID 88948734
CID 89420055
CID 89420055
CID 89621251
CID 89621251
CID 118497524
CID 118497524
CID 122553766
CID 122553766
CID 137470604
CID 137470604
CID 166671461
CID 166671461
CID 174735404
CID 174735404
CID 176072688
CID 176072688
CID 89415077
CID 89415077
CID 89415078
CID 89415078
CID 89420060
CID 89420060

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate (CID 90288178) is 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate is CS(=O)(=O)OCCCN1CC[C@@H](F)C1.
What is the InChIKey of 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate?
The InChIKey is BSKDIPQBMKKHJM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate?
3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate has a molecular weight of 225.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate is sourced from PubChem (CID 90288178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).