methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate

C13H16FNO5S — CID 115971393

IUPACmethyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-20-13(17)12-6-11(16)7-15(12)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12,16H,6-8H2,1H3
InChIKeySUGQDZSVTLXYSF-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.26
Rot. Bonds4

About methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971393) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971393
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-20-13(17)12-6-11(16)7-15(12)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12,16H,6-8H2,1H3
InChIKeySUGQDZSVTLXYSF-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate (CID 115971393) is methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SUGQDZSVTLXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-20-13(17)12-6-11(16)7-15(12)21(18,19)8-9-2-4-10(14)5-3-9/h2-5,11-12,16H,6-8H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).