trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

C18H22BrClN2O6S — CID 56590059

About trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 56590059) has the molecular formula C18H22BrClN2O6S and a molecular weight of 509.81 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 56590059
• Molecular Formula: C18H22BrClN2O6S
• Molecular Weight: 509.81 g/mol
• Exact Mass: 508.01
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1)C(=O)OC.Cl
• InChI: InChI=1S/C18H21BrN2O6S.ClH/c1-3-11-9-18(11,17(23)26-2)21-16(22)15-8-13(10-20-15)27-28(24,25)14-6-4-12(19)5-7-14;/h3-7,11,13,15,20H,1,8-10H2,2H3,(H,21,22);1H/t11-,13+,15+,18-;/m1./s1
• InChIKey: HICUITMJGMSQNR-OGQJTERRSA-N
• XLogP: 1.54
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.81
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (CID 56590059) is trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1)C(=O)OC.Cl.

What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The InChIKey is HICUITMJGMSQNR-OGQJTERRSA-N. The full InChI is InChI=1S/C18H21BrN2O6S.ClH/c1-3-11-9-18(11,17(23)26-2)21-16(22)15-8-13(10-20-15)27-28(24,25)14-6-4-12(19)5-7-14;/h3-7,11,13,15,20H,1,8-10H2,2H3,(H,21,22);1H/t11-,13+,15+,18-;/m1./s1.

What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 509.81 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 56590059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).