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

C21H32FN3O5S — CID 155054704

IUPACmethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H32FN3O5S/c1-14-11-19(24-31(27,28)23-2)20(25(14)21(26)29-3)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23-24H,7-11,13H2,1-3H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyXNWYHWRAYIPYKI-DHJHJEEPSA-N
MW457.57 g/mol
LogP2.52
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate (PubChem CID 155054704) has the molecular formula C21H32FN3O5S and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
PubChem CID155054704
Molecular FormulaC21H32FN3O5S
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H32FN3O5S/c1-14-11-19(24-31(27,28)23-2)20(25(14)21(26)29-3)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23-24H,7-11,13H2,1-3H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyXNWYHWRAYIPYKI-DHJHJEEPSA-N
XLogP2.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
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]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate (CID 155054704) is methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate is CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is XNWYHWRAYIPYKI-DHJHJEEPSA-N. The full InChI is InChI=1S/C21H32FN3O5S/c1-14-11-19(24-31(27,28)23-2)20(25(14)21(26)29-3)13-30-18-9-7-15(8-10-18)16-5-4-6-17(22)12-16/h4-6,12,14-15,18-20,23-24H,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]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 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]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155054704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).