(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid

C11H19NO7S — CID 95381249

IUPAC(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO7S/c1-11(2,3)18-10(15)12-6-7(19-20(4,16)17)5-8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyOGGZSVXCHFNXKA-HTQZYQBOSA-N
MW309.34 g/mol
LogP0.43
Rot. Bonds3

About (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid (PubChem CID 95381249) has the molecular formula C11H19NO7S and a molecular weight of 309.34 g/mol. Its IUPAC name is (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
PubChem CID95381249
Molecular FormulaC11H19NO7S
Molecular Weight309.34 g/mol
Exact Mass309.09
IUPAC Name(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO7S/c1-11(2,3)18-10(15)12-6-7(19-20(4,16)17)5-8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyOGGZSVXCHFNXKA-HTQZYQBOSA-N
XLogP0.43
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87666367
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
CID 146049042
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid (CID 95381249) is (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid?
The InChIKey is OGGZSVXCHFNXKA-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19NO7S/c1-11(2,3)18-10(15)12-6-7(19-20(4,16)17)5-8(12)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8-/m1/s1.
What are the key properties of (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).