1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate

C19H27NO7S — CID 170958286

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(COc2ccc(S(C)(=O)=O)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO7S/c1-19(2,3)27-18(22)20-11-13(10-16(20)17(21)25-4)12-26-14-6-8-15(9-7-14)28(5,23)24/h6-9,13,16H,10-12H2,1-5H3/t13?,16-/m0/s1
InChIKeyPDEADYMJCMMMHV-VYIIXAMBSA-N
MW413.49 g/mol
LogP2.27
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 170958286) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID170958286
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(COc2ccc(S(C)(=O)=O)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO7S/c1-19(2,3)27-18(22)20-11-13(10-16(20)17(21)25-4)12-26-14-6-8-15(9-7-14)28(5,23)24/h6-9,13,16H,10-12H2,1-5H3/t13?,16-/m0/s1
InChIKeyPDEADYMJCMMMHV-VYIIXAMBSA-N
XLogP2.27
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate
CID 174158120
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160984609

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate (CID 170958286) is 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(COc2ccc(S(C)(=O)=O)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is PDEADYMJCMMMHV-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-19(2,3)27-18(22)20-11-13(10-16(20)17(21)25-4)12-26-14-6-8-15(9-7-14)28(5,23)24/h6-9,13,16H,10-12H2,1-5H3/t13?,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 413.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170958286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).