(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H20BrNO7S — CID 56590485

IUPAC(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20BrNO7S/c1-16(2,3)24-15(21)18-9-11(8-13(18)14(19)20)25-26(22,23)12-6-4-10(17)5-7-12/h4-7,11,13H,8-9H2,1-3H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyWBYYGCJJYHWLRY-AAEUAGOBSA-N
MW450.31 g/mol
LogP2.62
Rot. Bonds4

About (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 56590485) has the molecular formula C16H20BrNO7S and a molecular weight of 450.31 g/mol. Its IUPAC name is (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID56590485
Molecular FormulaC16H20BrNO7S
Molecular Weight450.31 g/mol
Exact Mass449.01
IUPAC Name(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20BrNO7S/c1-16(2,3)24-15(21)18-9-11(8-13(18)14(19)20)25-26(22,23)12-6-4-10(17)5-7-12/h4-7,11,13H,8-9H2,1-3H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyWBYYGCJJYHWLRY-AAEUAGOBSA-N
XLogP2.62
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-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

Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
(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
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 158736256
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831326
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 56590485) is (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WBYYGCJJYHWLRY-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20BrNO7S/c1-16(2,3)24-15(21)18-9-11(8-13(18)14(19)20)25-26(22,23)12-6-4-10(17)5-7-12/h4-7,11,13H,8-9H2,1-3H3,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 450.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56590485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).