2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate

C18H25NO7S — CID 14842658

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO7S/c1-18(2,3)25-17(21)19-11-14(26-27(4,22)23)10-15(19)16(20)24-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyNRHZKNLVYZQMFI-GJZGRUSLSA-N
MW399.47 g/mol
LogP2.08
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 14842658) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID14842658
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO7S/c1-18(2,3)25-17(21)19-11-14(26-27(4,22)23)10-15(19)16(20)24-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyNRHZKNLVYZQMFI-GJZGRUSLSA-N
XLogP2.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate (CID 14842658) is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is NRHZKNLVYZQMFI-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-18(2,3)25-17(21)19-11-14(26-27(4,22)23)10-15(19)16(20)24-12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14842658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).