benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C21H21F2NO4S — CID 67278246

IUPACbenzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC(F)(F)CN1CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21F2NO4S/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/h1-10,18H,11-15H2
InChIKeyMLMWXEYPQVNNNE-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.06
Rot. Bonds5

About benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate

benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 67278246) has the molecular formula C21H21F2NO4S and a molecular weight of 421.47 g/mol. Its IUPAC name is benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID67278246
Molecular FormulaC21H21F2NO4S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namebenzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESO=C(OCc1ccccc1)C12CC(F)(F)CN1CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21F2NO4S/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/h1-10,18H,11-15H2
InChIKeyMLMWXEYPQVNNNE-UHFFFAOYSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 67278246) is benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate is O=C(OCc1ccccc1)C12CC(F)(F)CN1CCC2S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is MLMWXEYPQVNNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4S/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/h1-10,18H,11-15H2.
What are the key properties of benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 67278246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).