methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C22H34N2O6S — CID 154622426

About methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154622426) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 154622426
• Molecular Formula: C22H34N2O6S
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.21
• IUPAC Name: methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1[C@H](CCO)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C22H34N2O6S/c1-29-22(26)24-18(12-13-25)14-20(23-31(2,27)28)21(24)15-30-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-7,17-21,23,25H,8-15H2,1-2H3/t17?,18-,19?,20+,21+/m1/s1
• InChIKey: OGRVPMDMZOUGCB-OCBVQYKSSA-N
• XLogP: 2.24
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154622426) is methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](CCO)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.

What is the InChIKey of methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is OGRVPMDMZOUGCB-OCBVQYKSSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-29-22(26)24-18(12-13-25)14-20(23-31(2,27)28)21(24)15-30-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-7,17-21,23,25H,8-15H2,1-2H3/t17?,18-,19?,20+,21+/m1/s1.

What are the key properties of methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?

methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154622426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).