1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

C21H30BrN2O8S+ — CID 123159947

IUPAC1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N([N+]1(C(=O)OC(C)(C)C)CCCC1C(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)23(33(29,30)16-12-8-7-10-14(16)22)24(19(28)32-21(4,5)6)13-9-11-15(24)17(25)26/h7-8,10,12,15H,9,11,13H2,1-6H3/p+1
InChIKeyRWHNFPUDLZHVIL-UHFFFAOYSA-O
MW550.45 g/mol
LogP4.29
Rot. Bonds3

About 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid

1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 123159947) has the molecular formula C21H30BrN2O8S+ and a molecular weight of 550.45 g/mol. Its IUPAC name is 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID123159947
Molecular FormulaC21H30BrN2O8S+
Molecular Weight550.45 g/mol
Exact Mass549.09
IUPAC Name1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N([N+]1(C(=O)OC(C)(C)C)CCCC1C(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)23(33(29,30)16-12-8-7-10-14(16)22)24(19(28)32-21(4,5)6)13-9-11-15(24)17(25)26/h7-8,10,12,15H,9,11,13H2,1-6H3/p+1
InChIKeyRWHNFPUDLZHVIL-UHFFFAOYSA-O
XLogP4.29
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid (CID 123159947) is 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is CC(C)(C)OC(=O)N([N+]1(C(=O)OC(C)(C)C)CCCC1C(=O)O)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is RWHNFPUDLZHVIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29BrN2O8S/c1-20(2,3)31-18(27)23(33(29,30)16-12-8-7-10-14(16)22)24(19(28)32-21(4,5)6)13-9-11-15(24)17(25)26/h7-8,10,12,15H,9,11,13H2,1-6H3/p+1.
What are the key properties of 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid?
1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 550.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 123159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).