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

C21H19F2NO4S — CID 66770702

IUPACbenzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC=CN1C(S(=O)(=O)c1ccccc1)C(F)(F)C2
InChIInChI=1S/C21H19F2NO4S/c22-21(23)15-20(19(25)28-14-16-8-3-1-4-9-16)12-7-13-24(20)18(21)29(26,27)17-10-5-2-6-11-17/h1-11,13,18H,12,14-15H2
InChIKeyLYRCQTBUTMYSNF-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.53
Rot. Bonds5

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

benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate (PubChem CID 66770702) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
PubChem CID66770702
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Namebenzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC=CN1C(S(=O)(=O)c1ccccc1)C(F)(F)C2
InChIInChI=1S/C21H19F2NO4S/c22-21(23)15-20(19(25)28-14-16-8-3-1-4-9-16)12-7-13-24(20)18(21)29(26,27)17-10-5-2-6-11-17/h1-11,13,18H,12,14-15H2
InChIKeyLYRCQTBUTMYSNF-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 66770373
benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
CID 67278245
benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 67278246
(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7570000
(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8957720
N-Cbz-cis-4-tosyl-D-proline methyl ester
CID 22854930
benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
CID 58697083
Benzyl 1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate
CID 60303700
(S)-benzyl 1-(2-(phenylsulfonyl)ethyl)pyrrolidine-2-carboxylate
CID 71113163
1-O-benzyl 2-O-tert-butyl (2S,4R)-4-(benzenesulfonylmethyl)pyrrolidine-1,2-dicarboxylate
CID 11476675
Benzyl 1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
CID 21048888

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate (CID 66770702) is benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate is O=C(OCc1ccccc1)C12CC=CN1C(S(=O)(=O)c1ccccc1)C(F)(F)C2.
What is the InChIKey of benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is LYRCQTBUTMYSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c22-21(23)15-20(19(25)28-14-16-8-3-1-4-9-16)12-7-13-24(20)18(21)29(26,27)17-10-5-2-6-11-17/h1-11,13,18H,12,14-15H2.
What are the key properties of benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate?
benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 66770702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).