tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C18H26FNO5S — CID 126676776

IUPACtert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1COS(C)(=O)=O
InChIInChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-11-14(9-13-5-7-15(19)8-6-13)10-16(20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3
InChIKeyMWXWKDIBNTWGTE-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 126676776) has the molecular formula C18H26FNO5S and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID126676776
Molecular FormulaC18H26FNO5S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Nametert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1COS(C)(=O)=O
InChIInChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-11-14(9-13-5-7-15(19)8-6-13)10-16(20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3
InChIKeyMWXWKDIBNTWGTE-UHFFFAOYSA-N
XLogP2.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.97
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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Related Compounds

(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2R,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 178182927
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 168965396
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 162111328
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 126676776) is tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MWXWKDIBNTWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-11-14(9-13-5-7-15(19)8-6-13)10-16(20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126676776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).