benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate

C21H19F2NO4S — CID 67278245

IUPACbenzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC(F)(F)CN1C=CC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F2NO4S/c22-20(23)14-21(19(25)28-13-16-7-3-1-4-8-16)18(11-12-24(21)15-20)29(26,27)17-9-5-2-6-10-17/h1-12,18H,13-15H2
InChIKeyXYBYWSYXIRZWEJ-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.18
Rot. Bonds5

About benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate

benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate (PubChem CID 67278245) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
PubChem CID67278245
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Namebenzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC(F)(F)CN1C=CC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F2NO4S/c22-20(23)14-21(19(25)28-13-16-7-3-1-4-8-16)18(11-12-24(21)15-20)29(26,27)17-9-5-2-6-10-17/h1-12,18H,13-15H2
InChIKeyXYBYWSYXIRZWEJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylate
CID 8957654
benzyl 2-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 66770373
benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
CID 66770702
benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 67278246
Benzyl 1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 69900006
Benzyl 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3332824
Benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3671410
Benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4987592
(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7570000
benzyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581622
(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8957720
(4-fluorophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11908700

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate (CID 67278245) is benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate is O=C(OCc1ccccc1)C12CC(F)(F)CN1C=CC2S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is XYBYWSYXIRZWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c22-20(23)14-21(19(25)28-13-16-7-3-1-4-8-16)18(11-12-24(21)15-20)29(26,27)17-9-5-2-6-10-17/h1-12,18H,13-15H2.
What are the key properties of benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 67278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).