methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

C21H31FN2O5S — CID 154622501

IUPACmethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN2O5S/c1-14-11-19(23-30(3,26)27)20(24(14)21(25)28-2)13-29-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23H,7-11,13H2,1-3H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyACSVNGQNRFCIFV-DHJHJEEPSA-N
MW442.55 g/mol
LogP3.02
Rot. Bonds6

About methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622501) has the molecular formula C21H31FN2O5S and a molecular weight of 442.55 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622501
Molecular FormulaC21H31FN2O5S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN2O5S/c1-14-11-19(23-30(3,26)27)20(24(14)21(25)28-2)13-29-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23H,7-11,13H2,1-3H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyACSVNGQNRFCIFV-DHJHJEEPSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 154622501) is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ACSVNGQNRFCIFV-DHJHJEEPSA-N. The full InChI is InChI=1S/C21H31FN2O5S/c1-14-11-19(23-30(3,26)27)20(24(14)21(25)28-2)13-29-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23H,7-11,13H2,1-3H3/t14-,15?,18?,19+,20+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).