benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate

C27H26F3NO5S — CID 155656442

IUPACbenzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26F3NO5S/c1-37(33,34)36-26(23-14-7-15-31(23)27(32)35-17-18-8-3-2-4-9-18)24(19-10-5-11-20(28)16-19)21-12-6-13-22(29)25(21)30/h2-6,8-13,16,23-24,26H,7,14-15,17H2,1H3/t23-,24-,26+/m1/s1
InChIKeyFKDNBWITAJKXLQ-MZKUHISZSA-N
MW533.57 g/mol
LogP5.38
Rot. Bonds8

About benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (PubChem CID 155656442) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
PubChem CID155656442
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Namebenzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26F3NO5S/c1-37(33,34)36-26(23-14-7-15-31(23)27(32)35-17-18-8-3-2-4-9-18)24(19-10-5-11-20(28)16-19)21-12-6-13-22(29)25(21)30/h2-6,8-13,16,23-24,26H,7,14-15,17H2,1H3/t23-,24-,26+/m1/s1
InChIKeyFKDNBWITAJKXLQ-MZKUHISZSA-N
XLogP5.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (CID 155656442) is benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is CS(=O)(=O)O[C@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is FKDNBWITAJKXLQ-MZKUHISZSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-37(33,34)36-26(23-14-7-15-31(23)27(32)35-17-18-8-3-2-4-9-18)24(19-10-5-11-20(28)16-19)21-12-6-13-22(29)25(21)30/h2-6,8-13,16,23-24,26H,7,14-15,17H2,1H3/t23-,24-,26+/m1/s1.
What are the key properties of benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 533.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155656442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).