methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate

C18H19NO7S2 — CID 44569039

IUPACmethyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO7S2/c1-25-18(20)17-12-14(26-28(23,24)16-10-6-3-7-11-16)13-19(17)27(21,22)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyFUMDVFPNMVYFGP-PBHICJAKSA-N
MW425.48 g/mol
LogP1.40
Rot. Bonds6

About methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate (PubChem CID 44569039) has the molecular formula C18H19NO7S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
PubChem CID44569039
Molecular FormulaC18H19NO7S2
Molecular Weight425.48 g/mol
Exact Mass425.06
IUPAC Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO7S2/c1-25-18(20)17-12-14(26-28(23,24)16-10-6-3-7-11-16)13-19(17)27(21,22)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyFUMDVFPNMVYFGP-PBHICJAKSA-N
XLogP1.40
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.40
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 methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate (CID 44569039) is methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
The InChIKey is FUMDVFPNMVYFGP-PBHICJAKSA-N. The full InChI is InChI=1S/C18H19NO7S2/c1-25-18(20)17-12-14(26-28(23,24)16-10-6-3-7-11-16)13-19(17)27(21,22)15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(benzenesulfonyl)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44569039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).