benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate

C20H17ClF5NO5S — CID 154617356

IUPACbenzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(17(14)23)9-16-18(32-33(29,30)20(24,25)26)15(22)10-27(16)19(28)31-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2/t15-,16-,18+/m0/s1
InChIKeyVYLRZZDURWDZKD-XYJFISCASA-N
MW513.87 g/mol
LogP4.62
Rot. Bonds6

About benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate (PubChem CID 154617356) has the molecular formula C20H17ClF5NO5S and a molecular weight of 513.87 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
PubChem CID154617356
Molecular FormulaC20H17ClF5NO5S
Molecular Weight513.87 g/mol
Exact Mass513.04
IUPAC Namebenzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(17(14)23)9-16-18(32-33(29,30)20(24,25)26)15(22)10-27(16)19(28)31-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2/t15-,16-,18+/m0/s1
InChIKeyVYLRZZDURWDZKD-XYJFISCASA-N
XLogP4.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.87
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
(2S,3S,4S)-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylic acid
CID 175360918
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
CID 86620197
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate (CID 154617356) is benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](F)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1Cc1cccc(Cl)c1F.
What is the InChIKey of benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The InChIKey is VYLRZZDURWDZKD-XYJFISCASA-N. The full InChI is InChI=1S/C20H17ClF5NO5S/c21-14-8-4-7-13(17(14)23)9-16-18(32-33(29,30)20(24,25)26)15(22)10-27(16)19(28)31-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2/t15-,16-,18+/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate has a molecular weight of 513.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154617356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).