1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

C21H30BrN2O8S+ — CID 123923545

IUPAC1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)N[N+]2(C(=O)OC(C)(C)C)CCCC2C(=O)O)c1Br
InChIInChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)13-9-7-11-15(16(13)22)33(29,30)23-24(19(28)32-21(4,5)6)12-8-10-14(24)17(25)26/h7,9,11,14,23H,8,10,12H2,1-6H3/p+1
InChIKeyQURJVPUXODMUKE-UHFFFAOYSA-O
MW550.45 g/mol
LogP3.60
Rot. Bonds5

About 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 123923545) has the molecular formula C21H30BrN2O8S+ and a molecular weight of 550.45 g/mol. Its IUPAC name is 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID123923545
Molecular FormulaC21H30BrN2O8S+
Molecular Weight550.45 g/mol
Exact Mass549.09
IUPAC Name1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)N[N+]2(C(=O)OC(C)(C)C)CCCC2C(=O)O)c1Br
InChIInChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)13-9-7-11-15(16(13)22)33(29,30)23-24(19(28)32-21(4,5)6)12-8-10-14(24)17(25)26/h7,9,11,14,23H,8,10,12H2,1-6H3/p+1
InChIKeyQURJVPUXODMUKE-UHFFFAOYSA-O
XLogP3.60
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (CID 123923545) is 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is CC(C)(C)OC(=O)c1cccc(S(=O)(=O)N[N+]2(C(=O)OC(C)(C)C)CCCC2C(=O)O)c1Br.
What is the InChIKey of 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is QURJVPUXODMUKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)13-9-7-11-15(16(13)22)33(29,30)23-24(19(28)32-21(4,5)6)12-8-10-14(24)17(25)26/h7,9,11,14,23H,8,10,12H2,1-6H3/p+1.
What are the key properties of 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 550.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 123923545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).