1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate

C16H28FNO8S — CID 169197747

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO8S/c1-6-24-13(19)12-9-16(17,11-23-7-8-25-27(5,21)22)10-18(12)14(20)26-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyRHUXPJVMFIKNPI-BLLLJJGKSA-N
MW413.46 g/mol
LogP1.26
Rot. Bonds8

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 169197747) has the molecular formula C16H28FNO8S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID169197747
Molecular FormulaC16H28FNO8S
Molecular Weight413.46 g/mol
Exact Mass413.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO8S/c1-6-24-13(19)12-9-16(17,11-23-7-8-25-27(5,21)22)10-18(12)14(20)26-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyRHUXPJVMFIKNPI-BLLLJJGKSA-N
XLogP1.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126670857
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 163226065
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 169197747) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@](F)(COCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is RHUXPJVMFIKNPI-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H28FNO8S/c1-6-24-13(19)12-9-16(17,11-23-7-8-25-27(5,21)22)10-18(12)14(20)26-15(2,3)4/h12H,6-11H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(2-methylsulfonyloxyethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).