methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate

C14H16FNO4S — CID 44573182

IUPACmethyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H16FNO4S/c1-3-21(18,19)12-8-11(14(17)20-2)16-13(12)9-5-4-6-10(15)7-9/h3-7,11-13,16H,1,8H2,2H3/t11-,12-,13-/m0/s1
InChIKeyTVMXVYSWHFJHJZ-AVGNSLFASA-N
MW313.35 g/mol
LogP1.33
Rot. Bonds4

About methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 44573182) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID44573182
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Namemethyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESC=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H16FNO4S/c1-3-21(18,19)12-8-11(14(17)20-2)16-13(12)9-5-4-6-10(15)7-9/h3-7,11-13,16H,1,8H2,2H3/t11-,12-,13-/m0/s1
InChIKeyTVMXVYSWHFJHJZ-AVGNSLFASA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (CID 44573182) is methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate is C=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is TVMXVYSWHFJHJZ-AVGNSLFASA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-3-21(18,19)12-8-11(14(17)20-2)16-13(12)9-5-4-6-10(15)7-9/h3-7,11-13,16H,1,8H2,2H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S)-4-ethenylsulfonyl-5-(3-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44573182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).