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

C21H31F2N3O5S — CID 162644870

IUPACmethyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)NCF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31F2N3O5S/c1-14-10-19(25-32(28,29)24-13-22)20(26(14)21(27)30-2)12-31-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24-25H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeySIHRJIMCGSWJED-DHJHJEEPSA-N
MW475.56 g/mol
LogP2.82
Rot. Bonds8

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

methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162644870) has the molecular formula C21H31F2N3O5S and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID162644870
Molecular FormulaC21H31F2N3O5S
Molecular Weight475.56 g/mol
Exact Mass475.20
IUPAC Namemethyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)NCF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31F2N3O5S/c1-14-10-19(25-32(28,29)24-13-22)20(26(14)21(27)30-2)12-31-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24-25H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeySIHRJIMCGSWJED-DHJHJEEPSA-N
XLogP2.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162644870) is methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)NCF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is SIHRJIMCGSWJED-DHJHJEEPSA-N. The full InChI is InChI=1S/C21H31F2N3O5S/c1-14-10-19(25-32(28,29)24-13-22)20(26(14)21(27)30-2)12-31-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24-25H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162644870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).