benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C16H22FNO6S — CID 57224689

IUPACbenzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](COCCF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22FNO6S/c1-25(20,21)24-15-9-14(12-22-8-7-17)18(10-15)16(19)23-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyIPOQMGSXNWJGFZ-LSDHHAIUSA-N
MW375.42 g/mol
LogP1.73
Rot. Bonds8

About benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 57224689) has the molecular formula C16H22FNO6S and a molecular weight of 375.42 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID57224689
Molecular FormulaC16H22FNO6S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC Namebenzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](COCCF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22FNO6S/c1-25(20,21)24-15-9-14(12-22-8-7-17)18(10-15)16(19)23-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyIPOQMGSXNWJGFZ-LSDHHAIUSA-N
XLogP1.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
Benzyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 46945504
benzyl (2S)-2-((chlorosulfonyl)methyl)pyrrolidine-1-carboxylate
CID 25198074
Phenylmethyl 2-((chlorosulfonyl)methyl)-1-pyrrolidinecarboxylate
CID 47002984
benzyl (2S,4S)-2-((chlorosulfonyl)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 145915776
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134931934
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342631
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342632
(S)-benzyl 2-((methylsulfonyloxy)methyl)pyrrolidine-1-carboxylate
CID 10638923

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 57224689) is benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CS(=O)(=O)O[C@@H]1C[C@@H](COCCF)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is IPOQMGSXNWJGFZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22FNO6S/c1-25(20,21)24-15-9-14(12-22-8-7-17)18(10-15)16(19)23-11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(2-fluoroethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57224689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).