1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

C17H22BrNO7S — CID 56590484

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO7S/c1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1
InChIKeyQDSVLWCXASHQMV-JSGCOSHPSA-N
MW464.33 g/mol
LogP2.71
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 56590484) has the molecular formula C17H22BrNO7S and a molecular weight of 464.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID56590484
Molecular FormulaC17H22BrNO7S
Molecular Weight464.33 g/mol
Exact Mass463.03
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO7S/c1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1
InChIKeyQDSVLWCXASHQMV-JSGCOSHPSA-N
XLogP2.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 56590484) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QDSVLWCXASHQMV-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22BrNO7S/c1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 464.33 g/mol, XLogP of 2.71, 4 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,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 56590484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).