ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H18FNO4S — CID 57174490

IUPACethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18FNO4S/c1-3-20-14(17)13-8-11(15)9-16(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13H,3,8-9H2,1-2H3/t11?,13-/m0/s1
InChIKeyJNBRHQFHSUBQJG-YUZLPWPTSA-N
MW315.37 g/mol
LogP1.66
Rot. Bonds4

About ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 57174490) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID57174490
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nameethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18FNO4S/c1-3-20-14(17)13-8-11(15)9-16(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13H,3,8-9H2,1-2H3/t11?,13-/m0/s1
InChIKeyJNBRHQFHSUBQJG-YUZLPWPTSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 57174490) is ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JNBRHQFHSUBQJG-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-20-14(17)13-8-11(15)9-16(13)21(18,19)12-6-4-10(2)5-7-12/h4-7,11,13H,3,8-9H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57174490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).