methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate

C12H14FNO3S — CID 68779867

IUPACmethyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccccc1
InChIInChI=1S/C12H14FNO3S/c1-17-12(15)11-7-9(13)8-14(11)18(16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,18?/m1/s1
InChIKeyKDGAXHTYLLWTEV-XCGMGELBSA-N
MW271.31 g/mol
LogP1.29
Rot. Bonds3

About methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate

methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate (PubChem CID 68779867) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate
PubChem CID68779867
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Namemethyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccccc1
InChIInChI=1S/C12H14FNO3S/c1-17-12(15)11-7-9(13)8-14(11)18(16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,18?/m1/s1
InChIKeyKDGAXHTYLLWTEV-XCGMGELBSA-N
XLogP1.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate (CID 68779867) is methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is KDGAXHTYLLWTEV-XCGMGELBSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-17-12(15)11-7-9(13)8-14(11)18(16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-,18?/m1/s1.
What are the key properties of methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate?
methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(benzenesulfinyl)-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 68779867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).