methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate

C13H16N2O5S — CID 168653448

IUPACmethyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1NC=O
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11-6-4-8-15(11)21(18,19)12-7-3-2-5-10(12)14-9-16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,14,16)
InChIKeyJHYGXOLQNMETAE-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.58
Rot. Bonds5

About methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 168653448) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID168653448
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1NC=O
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)11-6-4-8-15(11)21(18,19)12-7-3-2-5-10(12)14-9-16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,14,16)
InChIKeyJHYGXOLQNMETAE-UHFFFAOYSA-N
XLogP0.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate
CID 54075964

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate (CID 168653448) is methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccccc1NC=O.
What is the InChIKey of methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JHYGXOLQNMETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-13(17)11-6-4-8-15(11)21(18,19)12-7-3-2-5-10(12)14-9-16/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,14,16).
What are the key properties of methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-formamidophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 168653448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).