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

C17H23NO7S — CID 13457880

IUPAC(2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-12-9-14(15(19)20)18(10-12)16(21)24-17(2,3)4/h5-8,12,14H,9-10H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyBWMXTCRKGOQHCO-OCCSQVGLSA-N
MW385.44 g/mol
LogP2.16
Rot. Bonds4

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

(2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 13457880) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID13457880
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name(2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-12-9-14(15(19)20)18(10-12)16(21)24-17(2,3)4/h5-8,12,14H,9-10H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyBWMXTCRKGOQHCO-OCCSQVGLSA-N
XLogP2.16
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 13457880) is (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BWMXTCRKGOQHCO-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-11-5-7-13(8-6-11)26(22,23)25-12-9-14(15(19)20)18(10-12)16(21)24-17(2,3)4/h5-8,12,14H,9-10H2,1-4H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-methylphenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13457880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).