methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C19H23BrNO6S+ — CID 58530230

IUPACmethyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[NH2+]1)C(=O)OC
InChIInChI=1S/C19H22BrNO6S/c1-3-12-9-19(12,18(23)26-2)10-17(22)16-8-14(11-21-16)27-28(24,25)15-6-4-13(20)5-7-15/h3-7,12,14,16,21H,1,8-11H2,2H3/p+1/t12?,14-,16-,19+/m0/s1
InChIKeyNMKVJFXJAKPFRN-FISHJPCKSA-O
MW473.37 g/mol
LogP1.18
Rot. Bonds8

About methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 58530230) has the molecular formula C19H23BrNO6S+ and a molecular weight of 473.37 g/mol. Its IUPAC name is methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID58530230
Molecular FormulaC19H23BrNO6S+
Molecular Weight473.37 g/mol
Exact Mass472.04
IUPAC Namemethyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[NH2+]1)C(=O)OC
InChIInChI=1S/C19H22BrNO6S/c1-3-12-9-19(12,18(23)26-2)10-17(22)16-8-14(11-21-16)27-28(24,25)15-6-4-13(20)5-7-15/h3-7,12,14,16,21H,1,8-11H2,2H3/p+1/t12?,14-,16-,19+/m0/s1
InChIKeyNMKVJFXJAKPFRN-FISHJPCKSA-O
XLogP1.18
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 58530230) is methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C[NH2+]1)C(=O)OC.
What is the InChIKey of methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is NMKVJFXJAKPFRN-FISHJPCKSA-O. The full InChI is InChI=1S/C19H22BrNO6S/c1-3-12-9-19(12,18(23)26-2)10-17(22)16-8-14(11-21-16)27-28(24,25)15-6-4-13(20)5-7-15/h3-7,12,14,16,21H,1,8-11H2,2H3/p+1/t12?,14-,16-,19+/m0/s1.
What are the key properties of methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidin-1-ium-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 58530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).