methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate

C13H16FNO4S — CID 87870003

IUPACmethyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c1-19-20(17,18)9-12-3-2-8-15(12)13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyLJHDEWFKQRXION-LBPRGKRZSA-N
MW301.34 g/mol
LogP1.41
Rot. Bonds4

About methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate

methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate (PubChem CID 87870003) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate
PubChem CID87870003
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S/c1-19-20(17,18)9-12-3-2-8-15(12)13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyLJHDEWFKQRXION-LBPRGKRZSA-N
XLogP1.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.41
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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Related Compounds

(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
(4-fluorophenyl)-[2-(methoxymethyl)azetidin-1-yl]methanone
CID 126768552
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
4-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzamide
CID 94805691
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651

Frequently Asked Questions

What is the IUPAC name of methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate?
The IUPAC name of methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate (CID 87870003) is methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate.
What is the SMILES notation for methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate?
The canonical SMILES for methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate is COS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate?
The InChIKey is LJHDEWFKQRXION-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-20(17,18)9-12-3-2-8-15(12)13(16)10-4-6-11(14)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate?
methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate has a molecular weight of 301.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate is sourced from PubChem (CID 87870003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).