ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C13H17FN2O4S — CID 63322451

IUPACethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-2-20-13(17)12-4-3-5-16(12)21(18,19)11-7-9(14)6-10(15)8-11/h6-8,12H,2-5,15H2,1H3
InChIKeyOULQPVDACRDNDB-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.12
Rot. Bonds4

About ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 63322451) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID63322451
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Nameethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-2-20-13(17)12-4-3-5-16(12)21(18,19)11-7-9(14)6-10(15)8-11/h6-8,12H,2-5,15H2,1H3
InChIKeyOULQPVDACRDNDB-UHFFFAOYSA-N
XLogP1.12
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[1-(3-amino-5-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 63321960
2-[1-(3-amino-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 63321689
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
methyl 1-(3-amino-5-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533410
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 63322451) is ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is OULQPVDACRDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-2-20-13(17)12-4-3-5-16(12)21(18,19)11-7-9(14)6-10(15)8-11/h6-8,12H,2-5,15H2,1H3.
What are the key properties of ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 63322451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).